4-methylthiane-4-carbonitrile

C7H11NS — CID 67344978

IUPAC4-methylthiane-4-carbonitrile
SMILESCC1(C#N)CCSCC1
InChIInChI=1S/C7H11NS/c1-7(6-8)2-4-9-5-3-7/h2-5H2,1H3
InChIKeySFMORNRBUKPHOS-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.04
Rot. Bonds

About 4-methylthiane-4-carbonitrile

4-methylthiane-4-carbonitrile (PubChem CID 67344978) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 4-methylthiane-4-carbonitrile.

Molecular Properties

Compound Name4-methylthiane-4-carbonitrile
PubChem CID67344978
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name4-methylthiane-4-carbonitrile
SMILESCC1(C#N)CCSCC1
InChIInChI=1S/C7H11NS/c1-7(6-8)2-4-9-5-3-7/h2-5H2,1H3
InChIKeySFMORNRBUKPHOS-UHFFFAOYSA-N
XLogP2.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methylthiane-4-carbonitrile 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 4-methylthiane-4-carbonitrile?
The IUPAC name of 4-methylthiane-4-carbonitrile (CID 67344978) is 4-methylthiane-4-carbonitrile.
What is the SMILES notation for 4-methylthiane-4-carbonitrile?
The canonical SMILES for 4-methylthiane-4-carbonitrile is CC1(C#N)CCSCC1.
What is the InChIKey of 4-methylthiane-4-carbonitrile?
The InChIKey is SFMORNRBUKPHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-7(6-8)2-4-9-5-3-7/h2-5H2,1H3.
What are the key properties of 4-methylthiane-4-carbonitrile?
4-methylthiane-4-carbonitrile has a molecular weight of 141.24 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiane-4-carbonitrile is sourced from PubChem (CID 67344978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).