1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene

C16H15Cl3S2 — CID 29738

IUPAC1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene
SMILESCSc1ccc(C(c2ccc(SC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChIKeyLBWJWHHOEQICIL-UHFFFAOYSA-N
MW377.79 g/mol
LogP6.63
Rot. Bonds4

About 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene

1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene (PubChem CID 29738) has the molecular formula C16H15Cl3S2 and a molecular weight of 377.79 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene
PubChem CID29738
Molecular FormulaC16H15Cl3S2
Molecular Weight377.79 g/mol
Exact Mass375.97
IUPAC Name1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene
SMILESCSc1ccc(C(c2ccc(SC)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChIKeyLBWJWHHOEQICIL-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.79
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene?
The IUPAC name of 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene (CID 29738) is 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene?
The canonical SMILES for 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene is CSc1ccc(C(c2ccc(SC)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene?
The InChIKey is LBWJWHHOEQICIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3.
What are the key properties of 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene?
1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene has a molecular weight of 377.79 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene is sourced from PubChem (CID 29738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).