3-{[(benzylsulfanyl)methanethioyl]sulfanyl}propanoic acid

3-{[(benzylsulfanyl)methanethioyl]sulfanyl}propanoic acid

CAS: 497931-76-7

Formula: C11H12O2S3

SMILES: OC(=O)CCSC(=S)SCC1=CC=CC=C1

IUPAC: 3-{[(benzylsulfanyl)methanethioyl]sulfanyl}propanoic acid

InChI: InChI=1S/C11H12O2S3/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

Composition: C (48.50%), H (4.44%), O (11.75%), S (35.31%)

Molar Mass: 272.4

Atom Count: 28

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	271.999943148
Formal Charge	0
FSP3	0.27
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	IJPDPFXRBLNDPQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	75.11
Topological Polar Surface Area	37.3
Polarizability	29.67
Ring Count	1
Rotatable Bond Count	7

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