1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene

C14H12Cl2OS — CID 13290193

IUPAC1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
SMILESCOc1ccc(SCc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2OS/c1-17-11-7-8-12(14(16)13(11)15)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVTKFEKCNXQTBPL-UHFFFAOYSA-N
MW299.22 g/mol
LogP5.29
Rot. Bonds4

About 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene

1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene (PubChem CID 13290193) has the molecular formula C14H12Cl2OS and a molecular weight of 299.22 g/mol. Its IUPAC name is 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
PubChem CID13290193
Molecular FormulaC14H12Cl2OS
Molecular Weight299.22 g/mol
Exact Mass298.00
IUPAC Name1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
SMILESCOc1ccc(SCc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2OS/c1-17-11-7-8-12(14(16)13(11)15)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVTKFEKCNXQTBPL-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.22
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
3-benzylsulfanyl-4-methoxybenzaldehyde
CID 146393669
2-chloro-1-ethylsulfanyl-3-methoxybenzene
CID 91876115
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
dibenzyl-[(2,3-dichloro-4-methoxyphenyl)methyl]-hydrazinylazanium
CID 57132511
1-(3-benzylsulfanyl-6-chloro-2-fluorophenyl)ethanone
CID 171096419
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
CID 121000621
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene?
The IUPAC name of 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene (CID 13290193) is 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene.
What is the SMILES notation for 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene?
The canonical SMILES for 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene is COc1ccc(SCc2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene?
The InChIKey is VTKFEKCNXQTBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2OS/c1-17-11-7-8-12(14(16)13(11)15)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene?
1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene has a molecular weight of 299.22 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene is sourced from PubChem (CID 13290193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).