2-methyl-4-methylsulfanylbut-1-ene

C6H12S — CID 6453823

IUPAC2-methyl-4-methylsulfanylbut-1-ene
SMILESC=C(C)CCSC
InChIInChI=1S/C6H12S/c1-6(2)4-5-7-3/h1,4-5H2,2-3H3
InChIKeyUTEDUYINKYCEKZ-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.32
Rot. Bonds3

About 2-methyl-4-methylsulfanylbut-1-ene

2-methyl-4-methylsulfanylbut-1-ene (PubChem CID 6453823) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name2-methyl-4-methylsulfanylbut-1-ene
PubChem CID6453823
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name2-methyl-4-methylsulfanylbut-1-ene
SMILESC=C(C)CCSC
InChIInChI=1S/C6H12S/c1-6(2)4-5-7-3/h1,4-5H2,2-3H3
InChIKeyUTEDUYINKYCEKZ-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-4-methylsulfanylbut-1-ene 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 2-methyl-4-methylsulfanylbut-1-ene?
The IUPAC name of 2-methyl-4-methylsulfanylbut-1-ene (CID 6453823) is 2-methyl-4-methylsulfanylbut-1-ene.
What is the SMILES notation for 2-methyl-4-methylsulfanylbut-1-ene?
The canonical SMILES for 2-methyl-4-methylsulfanylbut-1-ene is C=C(C)CCSC.
What is the InChIKey of 2-methyl-4-methylsulfanylbut-1-ene?
The InChIKey is UTEDUYINKYCEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-6(2)4-5-7-3/h1,4-5H2,2-3H3.
What are the key properties of 2-methyl-4-methylsulfanylbut-1-ene?
2-methyl-4-methylsulfanylbut-1-ene has a molecular weight of 116.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanylbut-1-ene is sourced from PubChem (CID 6453823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).