4-but-1-en-2-yl-2-methylthiolane

C9H16S — CID 134557509

IUPAC4-but-1-en-2-yl-2-methylthiolane
SMILESC=C(CC)C1CSC(C)C1
InChIInChI=1S/C9H16S/c1-4-7(2)9-5-8(3)10-6-9/h8-9H,2,4-6H2,1,3H3
InChIKeyKQIVEYFGSPKBPJ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.09
Rot. Bonds2

About 4-but-1-en-2-yl-2-methylthiolane

4-but-1-en-2-yl-2-methylthiolane (PubChem CID 134557509) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 4-but-1-en-2-yl-2-methylthiolane.

Molecular Properties

Compound Name4-but-1-en-2-yl-2-methylthiolane
PubChem CID134557509
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name4-but-1-en-2-yl-2-methylthiolane
SMILESC=C(CC)C1CSC(C)C1
InChIInChI=1S/C9H16S/c1-4-7(2)9-5-8(3)10-6-9/h8-9H,2,4-6H2,1,3H3
InChIKeyKQIVEYFGSPKBPJ-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-but-1-en-2-yl-2-methylthiolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-but-1-en-2-yl-2-methylcyclohexan-1-ol
CID 176942654
(5R)-3-but-1-en-2-yl-5-methylpiperidine
CID 170450010
3-but-1-en-2-yl-1-ethyl-6-methylazepane
CID 167137388
4-fluoro-2-methylthiolane
CID 66729895
1-but-1-en-2-yl-2,3,4,5,6-pentamethylcyclohexane
CID 123501485
2-but-1-en-2-yl-5-methylcyclohexan-1-ol
CID 85263712
2-methylthiirane;thiirane
CID 22367971
1-but-1-en-2-yl-2-propylcyclopropane
CID 123489914
2-methyl-4-(2-methylpropyl)thiolane
CID 57202596
5-methyl-N-[1-(4-methylphenyl)propyl]thiolan-3-amine
CID 79942182
1-[[(5-methylthiolan-3-yl)amino]methyl]cyclohexan-1-ol
CID 79949972
(5,7-dimethyl-1,4-dithiepan-2-yl) prop-2-enoate
CID 58105802

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-2-methylthiolane?
The IUPAC name of 4-but-1-en-2-yl-2-methylthiolane (CID 134557509) is 4-but-1-en-2-yl-2-methylthiolane.
What is the SMILES notation for 4-but-1-en-2-yl-2-methylthiolane?
The canonical SMILES for 4-but-1-en-2-yl-2-methylthiolane is C=C(CC)C1CSC(C)C1.
What is the InChIKey of 4-but-1-en-2-yl-2-methylthiolane?
The InChIKey is KQIVEYFGSPKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-4-7(2)9-5-8(3)10-6-9/h8-9H,2,4-6H2,1,3H3.
What are the key properties of 4-but-1-en-2-yl-2-methylthiolane?
4-but-1-en-2-yl-2-methylthiolane has a molecular weight of 156.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-2-methylthiolane is sourced from PubChem (CID 134557509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).