3,4-dichloro-2-phenylbenzenethiol

C12H8Cl2S — CID 67786652

IUPAC3,4-dichloro-2-phenylbenzenethiol
SMILESSc1ccc(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C12H8Cl2S/c13-9-6-7-10(15)11(12(9)14)8-4-2-1-3-5-8/h1-7,15H
InChIKeyYMHMKLHQUDKOOA-UHFFFAOYSA-N
MW255.17 g/mol
LogP4.95
Rot. Bonds1

About 3,4-dichloro-2-phenylbenzenethiol

3,4-dichloro-2-phenylbenzenethiol (PubChem CID 67786652) has the molecular formula C12H8Cl2S and a molecular weight of 255.17 g/mol. Its IUPAC name is 3,4-dichloro-2-phenylbenzenethiol.

Molecular Properties

Compound Name3,4-dichloro-2-phenylbenzenethiol
PubChem CID67786652
Molecular FormulaC12H8Cl2S
Molecular Weight255.17 g/mol
Exact Mass253.97
IUPAC Name3,4-dichloro-2-phenylbenzenethiol
SMILESSc1ccc(Cl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C12H8Cl2S/c13-9-6-7-10(15)11(12(9)14)8-4-2-1-3-5-8/h1-7,15H
InChIKeyYMHMKLHQUDKOOA-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenyl-4-sulfanylphenol
CID 87968184
1,2-dichloro-4-isothiocyanato-3-phenylbenzene
CID 142449785
3,4-dimethyl-2-phenylbenzenethiol
CID 20871539
CID 172733378
CID 172733378
2-phenyl-3-sulfanylphenol
CID 22259596
benzene;ruthenium;1,2,3,4-tetrachlorobenzene
CID 173000636
3,4-diphenylbenzene-1,2-dithiol
CID 22227433
N-[(3,4-dichloro-2-phenylphenyl)methyl]-N-methylpropan-2-amine
CID 173183544
2,3-dichloro-6-phenylaniline
CID 22267323
1,2,3-trichloro-5-fluoro-4,6-diphenylbenzene
CID 175475336
6-chloro-2,3-diphenylphenol
CID 174572078
5-bromo-1,3-dichloro-2-phenylbenzene
CID 54302815

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-phenylbenzenethiol?
The IUPAC name of 3,4-dichloro-2-phenylbenzenethiol (CID 67786652) is 3,4-dichloro-2-phenylbenzenethiol.
What is the SMILES notation for 3,4-dichloro-2-phenylbenzenethiol?
The canonical SMILES for 3,4-dichloro-2-phenylbenzenethiol is Sc1ccc(Cl)c(Cl)c1-c1ccccc1.
What is the InChIKey of 3,4-dichloro-2-phenylbenzenethiol?
The InChIKey is YMHMKLHQUDKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2S/c13-9-6-7-10(15)11(12(9)14)8-4-2-1-3-5-8/h1-7,15H.
What are the key properties of 3,4-dichloro-2-phenylbenzenethiol?
3,4-dichloro-2-phenylbenzenethiol has a molecular weight of 255.17 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-phenylbenzenethiol is sourced from PubChem (CID 67786652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).