[chloro(phenyl)methyl]sulfanylbenzene

C13H11ClS — CID 12914700

IUPAC[chloro(phenyl)methyl]sulfanylbenzene
SMILESClC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11ClS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13H
InChIKeyQGVVYYQMIJHPJO-UHFFFAOYSA-N
MW234.75 g/mol
LogP4.72
Rot. Bonds3

About [chloro(phenyl)methyl]sulfanylbenzene

[chloro(phenyl)methyl]sulfanylbenzene (PubChem CID 12914700) has the molecular formula C13H11ClS and a molecular weight of 234.75 g/mol. Its IUPAC name is [chloro(phenyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[chloro(phenyl)methyl]sulfanylbenzene
PubChem CID12914700
Molecular FormulaC13H11ClS
Molecular Weight234.75 g/mol
Exact Mass234.03
IUPAC Name[chloro(phenyl)methyl]sulfanylbenzene
SMILESClC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11ClS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13H
InChIKeyQGVVYYQMIJHPJO-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenyl(phenylsulfanyl)methanethiol
CID 54438170
2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene
CID 15100871
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
dichloromethylbenzene
CID 7411
2-phenyl-2-phenylsulfanylethanol
CID 11264720
1,2,2-trichloropropylsulfanylbenzene
CID 13419822
1-phenylprop-2-ynylsulfanylbenzene
CID 101226284
[[phenyl(phenylsulfanyl)methyl]sulfonyl-phenylsulfanylmethyl]benzene
CID 57348808
S-benzyl 2-phenyl-2-phenylsulfanylethanethioate
CID 101162802
1-fluoro-4-[(R)-phenyl(phenylsulfanyl)methyl]benzene
CID 134849362
[cyclopenta-2,4-dien-1-yl(phenyl)methyl]sulfanylbenzene
CID 12713629
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl]sulfanylbenzene?
The IUPAC name of [chloro(phenyl)methyl]sulfanylbenzene (CID 12914700) is [chloro(phenyl)methyl]sulfanylbenzene.
What is the SMILES notation for [chloro(phenyl)methyl]sulfanylbenzene?
The canonical SMILES for [chloro(phenyl)methyl]sulfanylbenzene is ClC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl]sulfanylbenzene?
The InChIKey is QGVVYYQMIJHPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of [chloro(phenyl)methyl]sulfanylbenzene?
[chloro(phenyl)methyl]sulfanylbenzene has a molecular weight of 234.75 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl]sulfanylbenzene is sourced from PubChem (CID 12914700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).