1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene

C16H18S — CID 22087472

IUPAC1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccccc2C(C)C)cc1
InChIInChI=1S/C16H18S/c1-12(2)15-6-4-5-7-16(15)17-14-10-8-13(3)9-11-14/h4-12H,1-3H3
InChIKeyZLNNEZDNLYUUGT-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.27
Rot. Bonds3

About 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene

1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 22087472) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene
PubChem CID22087472
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccccc2C(C)C)cc1
InChIInChI=1S/C16H18S/c1-12(2)15-6-4-5-7-16(15)17-14-10-8-13(3)9-11-14/h4-12H,1-3H3
InChIKeyZLNNEZDNLYUUGT-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene 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-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene (CID 22087472) is 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene is Cc1ccc(Sc2ccccc2C(C)C)cc1.
What is the InChIKey of 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is ZLNNEZDNLYUUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-12(2)15-6-4-5-7-16(15)17-14-10-8-13(3)9-11-14/h4-12H,1-3H3.
What are the key properties of 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene?
1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 242.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 22087472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).