3-methyl-3-sulfanylpent-4-en-2-one

C6H10OS — CID 142384031

IUPAC3-methyl-3-sulfanylpent-4-en-2-one
SMILESC=CC(C)(S)C(C)=O
InChIInChI=1S/C6H10OS/c1-4-6(3,8)5(2)7/h4,8H,1H2,2-3H3
InChIKeyLNPCRSSDMPHFFA-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.45
Rot. Bonds2

About 3-methyl-3-sulfanylpent-4-en-2-one

3-methyl-3-sulfanylpent-4-en-2-one (PubChem CID 142384031) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3-methyl-3-sulfanylpent-4-en-2-one.

Molecular Properties

Compound Name3-methyl-3-sulfanylpent-4-en-2-one
PubChem CID142384031
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3-methyl-3-sulfanylpent-4-en-2-one
SMILESC=CC(C)(S)C(C)=O
InChIInChI=1S/C6H10OS/c1-4-6(3,8)5(2)7/h4,8H,1H2,2-3H3
InChIKeyLNPCRSSDMPHFFA-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-3-sulfanylpent-4-en-2-one 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

3,3-difluoro-4,4-dimethylhex-5-en-2-one
CID 11084183
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
3-(ethenylamino)-3-methylbutan-2-one
CID 156741389
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
2-[ethenyl(dimethyl)silyl]-2-sulfanylpropanoic acid
CID 88759743
(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
CID 163639005
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
acetic acid;ethenethiol
CID 158183223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanylpent-4-en-2-one?
The IUPAC name of 3-methyl-3-sulfanylpent-4-en-2-one (CID 142384031) is 3-methyl-3-sulfanylpent-4-en-2-one.
What is the SMILES notation for 3-methyl-3-sulfanylpent-4-en-2-one?
The canonical SMILES for 3-methyl-3-sulfanylpent-4-en-2-one is C=CC(C)(S)C(C)=O.
What is the InChIKey of 3-methyl-3-sulfanylpent-4-en-2-one?
The InChIKey is LNPCRSSDMPHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-4-6(3,8)5(2)7/h4,8H,1H2,2-3H3.
What are the key properties of 3-methyl-3-sulfanylpent-4-en-2-one?
3-methyl-3-sulfanylpent-4-en-2-one has a molecular weight of 130.21 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanylpent-4-en-2-one is sourced from PubChem (CID 142384031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).