4-chloro-3-{[(3-methylbutanamido)methanethioyl]amino}benzoic acid

4-chloro-3-{[(3-methylbutanamido)methanethioyl]amino}benzoic acid

Formula: C13H15ClN2O3S

SMILES: CC(C)CC(=O)NC(=S)NC1=CC(=CC=C1Cl)C(O)=O

IUPAC: 4-chloro-3-{[(3-methylbutanamido)methanethioyl]amino}benzoic acid

InChI: InChI=1S/C13H15ClN2O3S/c1-7(2)5-11(17)16-13(20)15-10-6-8(12(18)19)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)

Composition: C (49.60%), H (4.80%), Cl (11.26%), N (8.90%), O (15.25%), S (10.18%)

Molar Mass: 314.78

Atom Count: 35

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	314.0491912
Formal Charge	0
FSP3	0.31
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
InChIKey	UGSGQROMTBIHDB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	82.99
Topological Polar Surface Area	78.43
Polarizability	31.41
Ring Count	1
Rotatable Bond Count	4

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C13H15ClN2O3S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00