2-(3-chlorophenyl)sulfanylbenzenethiol

C12H9ClS2 — CID 57165343

IUPAC2-(3-chlorophenyl)sulfanylbenzenethiol
SMILESSc1ccccc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H9ClS2/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h1-8,14H
InChIKeyWDRMRKFONZGWKA-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.78
Rot. Bonds2

About 2-(3-chlorophenyl)sulfanylbenzenethiol

2-(3-chlorophenyl)sulfanylbenzenethiol (PubChem CID 57165343) has the molecular formula C12H9ClS2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanylbenzenethiol.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanylbenzenethiol
PubChem CID57165343
Molecular FormulaC12H9ClS2
Molecular Weight252.79 g/mol
Exact Mass251.98
IUPAC Name2-(3-chlorophenyl)sulfanylbenzenethiol
SMILESSc1ccccc1Sc1cccc(Cl)c1
InChIInChI=1S/C12H9ClS2/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h1-8,14H
InChIKeyWDRMRKFONZGWKA-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-phenylsulfanylbenzenethiol
CID 22351740
5-chloro-2-(3-chlorophenyl)sulfanylaniline
CID 3026812
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 55239481
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
(1S)-1-[2-(3-chlorophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 78938952
(1R)-1-[4-(3-chlorophenyl)sulfanylphenyl]ethanol
CID 63835061
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanylbenzenethiol?
The IUPAC name of 2-(3-chlorophenyl)sulfanylbenzenethiol (CID 57165343) is 2-(3-chlorophenyl)sulfanylbenzenethiol.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanylbenzenethiol?
The canonical SMILES for 2-(3-chlorophenyl)sulfanylbenzenethiol is Sc1ccccc1Sc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanylbenzenethiol?
The InChIKey is WDRMRKFONZGWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClS2/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h1-8,14H.
What are the key properties of 2-(3-chlorophenyl)sulfanylbenzenethiol?
2-(3-chlorophenyl)sulfanylbenzenethiol has a molecular weight of 252.79 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanylbenzenethiol is sourced from PubChem (CID 57165343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).