2-(adamantan-1-ylsulfanyl)propanoic acid

2-(adamantan-1-ylsulfanyl)propanoic acid

CAS: 96196-77-9

Formula: C13H20O2S

SMILES: CC(SC12CC3CC(CC(C3)C1)C2)C(O)=O

IUPAC: 2-(adamantan-1-ylsulfanyl)propanoic acid

InChI: InChI=1/C13H20O2S/c1-8(12(14)15)16-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,14,15)

Composition: C (64.96%), H (8.39%), O (13.31%), S (13.34%)

Molar Mass: 240.36

Atom Count: 36

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	1
Exact Mass	240.118401058
Formal Charge	0
FSP3	0.92
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	JTKRUOOICRMFSA-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	65.38
Topological Polar Surface Area	37.3
Polarizability	26.07
Ring Count	3
Rotatable Bond Count	3

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