2-{10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.0¹,?]decane-4-carbonyl}benzoic acid

2-{10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.0¹,?]decane-4-carbonyl}benzoic acid

CAS: 179950-32-4

Formula: C18H21NO3S

SMILES: CC1(C)C2CCC11CSN(C1C2)C(=O)C1=CC=CC=C1C(O)=O

IUPAC: 2-{10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.0¹,?]decane-4-carbonyl}benzoic acid

InChI: InChI=1/C18H21NO3S/c1-17(2)11-7-8-18(17)10-23-19(14(18)9-11)15(20)12-5-3-4-6-13(12)16(21)22/h3-6,11,14H,7-10H2,1-2H3,(H,21,22)

Composition: C (65.23%), H (6.39%), N (4.23%), O (14.48%), S (9.67%)

Molar Mass: 331.43

Atom Count: 44

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	3
Exact Mass	331.124214714
Formal Charge	0
FSP3	0.56
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	WQQBUPWCENQXFU-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	90.6
Topological Polar Surface Area	57.61
Polarizability	34.84
Ring Count	4
Rotatable Bond Count	2

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Purity	LeadTime	CAS		UnitPrice
98%	<14 Days	179950-32-4		Quote Only