1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene

C11H12OS — CID 42638165

IUPAC1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
SMILESCSC#CCOc1ccc(C)cc1
InChIInChI=1S/C11H12OS/c1-10-4-6-11(7-5-10)12-8-3-9-13-2/h4-7H,8H2,1-2H3
InChIKeyASSFFRSZZCAWRA-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.70
Rot. Bonds2

About 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene

1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene (PubChem CID 42638165) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
PubChem CID42638165
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
SMILESCSC#CCOc1ccc(C)cc1
InChIInChI=1S/C11H12OS/c1-10-4-6-11(7-5-10)12-8-3-9-13-2/h4-7H,8H2,1-2H3
InChIKeyASSFFRSZZCAWRA-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)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-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene?
The IUPAC name of 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene (CID 42638165) is 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene.
What is the SMILES notation for 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene?
The canonical SMILES for 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene is CSC#CCOc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene?
The InChIKey is ASSFFRSZZCAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-10-4-6-11(7-5-10)12-8-3-9-13-2/h4-7H,8H2,1-2H3.
What are the key properties of 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene?
1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene has a molecular weight of 192.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene is sourced from PubChem (CID 42638165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).