1-methyl-4-propylsulfanylbenzene

C10H14S — CID 597180

IUPAC1-methyl-4-propylsulfanylbenzene
SMILESCCCSc1ccc(C)cc1
InChIInChI=1S/C10H14S/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyIXOMJZNGYMCDGN-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.50
Rot. Bonds3

About 1-methyl-4-propylsulfanylbenzene

1-methyl-4-propylsulfanylbenzene (PubChem CID 597180) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 1-methyl-4-propylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-propylsulfanylbenzene
PubChem CID597180
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name1-methyl-4-propylsulfanylbenzene
SMILESCCCSc1ccc(C)cc1
InChIInChI=1S/C10H14S/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyIXOMJZNGYMCDGN-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-propylsulfanylbenzene 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-propylsulfanylbenzene?
The IUPAC name of 1-methyl-4-propylsulfanylbenzene (CID 597180) is 1-methyl-4-propylsulfanylbenzene.
What is the SMILES notation for 1-methyl-4-propylsulfanylbenzene?
The canonical SMILES for 1-methyl-4-propylsulfanylbenzene is CCCSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-propylsulfanylbenzene?
The InChIKey is IXOMJZNGYMCDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-3-8-11-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-methyl-4-propylsulfanylbenzene?
1-methyl-4-propylsulfanylbenzene has a molecular weight of 166.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propylsulfanylbenzene is sourced from PubChem (CID 597180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).