2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene

C13H9Cl3S — CID 15100871

IUPAC2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene
SMILESClc1ccc(C(Cl)Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H9Cl3S/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,13H
InChIKeyXLOFCMOXARFLLR-UHFFFAOYSA-N
MW303.64 g/mol
LogP6.02
Rot. Bonds3

About 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene

2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene (PubChem CID 15100871) has the molecular formula C13H9Cl3S and a molecular weight of 303.64 g/mol. Its IUPAC name is 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene
PubChem CID15100871
Molecular FormulaC13H9Cl3S
Molecular Weight303.64 g/mol
Exact Mass301.95
IUPAC Name2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene
SMILESClc1ccc(C(Cl)Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H9Cl3S/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,13H
InChIKeyXLOFCMOXARFLLR-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.64
LogP ≤ 56.02
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

[chloro(phenyl)methyl]sulfanylbenzene
CID 12914700
2,4-dichloro-1-(1-chloro-2-methylpropyl)benzene
CID 63443975
cumene;2,4-dichloro-1-propan-2-ylbenzene
CID 162264964
2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
CID 13465675
2,4-dichloro-1-[chloro-[chloro-(2,4-dichlorophenyl)methyl]peroxymethyl]benzene
CID 174946980
O-[(2,4-dichlorophenyl)-phenylmethyl]hydroxylamine;hydrochloride
CID 155564613
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
1,4-dichloro-2-[chloro-(2,4-dichlorophenyl)methyl]benzene
CID 63436201
(2,4-dichlorophenyl)-[1-methyl-2,5-bis(phenylsulfanyl)imidazol-4-yl]methanol
CID 10073568
(1S)-1-(2,4-dichlorophenyl)-2-phenylprop-2-en-1-ol
CID 129362559
2,4-dichloro-1-[chloro-[2-(trifluoromethyl)phenyl]methyl]benzene
CID 63443981
2,4-dichloro-1-[chloro-(2,6-difluorophenyl)methyl]benzene
CID 55199949

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene?
The IUPAC name of 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene (CID 15100871) is 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene is Clc1ccc(C(Cl)Sc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene?
The InChIKey is XLOFCMOXARFLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3S/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,13H.
What are the key properties of 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene?
2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene has a molecular weight of 303.64 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[chloro(phenylsulfanyl)methyl]benzene is sourced from PubChem (CID 15100871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).