4-[chloro(phenyl)methyl]benzenethiol

C13H11ClS — CID 174948227

IUPAC4-[chloro(phenyl)methyl]benzenethiol
SMILESSc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H
InChIKeyOAESMVHRVYDPRW-UHFFFAOYSA-N
MW234.75 g/mol
LogP4.30
Rot. Bonds2

About 4-[chloro(phenyl)methyl]benzenethiol

4-[chloro(phenyl)methyl]benzenethiol (PubChem CID 174948227) has the molecular formula C13H11ClS and a molecular weight of 234.75 g/mol. Its IUPAC name is 4-[chloro(phenyl)methyl]benzenethiol.

Molecular Properties

Compound Name4-[chloro(phenyl)methyl]benzenethiol
PubChem CID174948227
Molecular FormulaC13H11ClS
Molecular Weight234.75 g/mol
Exact Mass234.03
IUPAC Name4-[chloro(phenyl)methyl]benzenethiol
SMILESSc1ccc(C(Cl)c2ccccc2)cc1
InChIInChI=1S/C13H11ClS/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H
InChIKeyOAESMVHRVYDPRW-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
dichloromethylbenzene
CID 7411
CID 175237801
CID 175237801
potassium benzenethiol
CID 21480154
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
(Chlorobenzyl)silane
CID 23051080
1-[chloro(phenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 2776679
calcium;[chloro(phenyl)methyl]benzene;oxido-oxo-phosphooxyphosphanium
CID 88679181
potassium;benzenethiol;hydride
CID 173102690
magnesium;benzenethiol;hydride
CID 173349769
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(phenyl)methyl]benzenethiol?
The IUPAC name of 4-[chloro(phenyl)methyl]benzenethiol (CID 174948227) is 4-[chloro(phenyl)methyl]benzenethiol.
What is the SMILES notation for 4-[chloro(phenyl)methyl]benzenethiol?
The canonical SMILES for 4-[chloro(phenyl)methyl]benzenethiol is Sc1ccc(C(Cl)c2ccccc2)cc1.
What is the InChIKey of 4-[chloro(phenyl)methyl]benzenethiol?
The InChIKey is OAESMVHRVYDPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClS/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,13,15H.
What are the key properties of 4-[chloro(phenyl)methyl]benzenethiol?
4-[chloro(phenyl)methyl]benzenethiol has a molecular weight of 234.75 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(phenyl)methyl]benzenethiol is sourced from PubChem (CID 174948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).