3-methylsulfanylbutanoyl chloride

C5H9ClOS — CID 13041005

IUPAC3-methylsulfanylbutanoyl chloride
SMILESCSC(C)CC(=O)Cl
InChIInChI=1S/C5H9ClOS/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyWRWDTGATJSPUMA-UHFFFAOYSA-N
MW152.65 g/mol
LogP1.89
Rot. Bonds3

About 3-methylsulfanylbutanoyl chloride

3-methylsulfanylbutanoyl chloride (PubChem CID 13041005) has the molecular formula C5H9ClOS and a molecular weight of 152.65 g/mol. Its IUPAC name is 3-methylsulfanylbutanoyl chloride.

Molecular Properties

Compound Name3-methylsulfanylbutanoyl chloride
PubChem CID13041005
Molecular FormulaC5H9ClOS
Molecular Weight152.65 g/mol
Exact Mass152.01
IUPAC Name3-methylsulfanylbutanoyl chloride
SMILESCSC(C)CC(=O)Cl
InChIInChI=1S/C5H9ClOS/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3
InChIKeyWRWDTGATJSPUMA-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.65
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylsulfanylbutanoyl chloride 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

(3S)-N-methyl-3-methylsulfanylbutanamide
CID 58528328
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
[(2R)-4-chloro-2-methyl-4-oxobutyl]-trimethylazanium
CID 89341210
5-methyl-3-(2-methylpropyl)hexanoyl chloride
CID 119094600
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
1-hydroxy-5-methyl-2-methylsulfanylhexan-3-one
CID 90971443
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
3-pyrrol-1-ylbutanoyl chloride
CID 54402977
(E)-3-methylhept-4-enoyl chloride
CID 19936104
(3R)-3-tri(propan-2-yl)silyloxybutanoyl chloride
CID 14084666
2-methylsulfanylpropanethioic S-acid
CID 150375573

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylbutanoyl chloride?
The IUPAC name of 3-methylsulfanylbutanoyl chloride (CID 13041005) is 3-methylsulfanylbutanoyl chloride.
What is the SMILES notation for 3-methylsulfanylbutanoyl chloride?
The canonical SMILES for 3-methylsulfanylbutanoyl chloride is CSC(C)CC(=O)Cl.
What is the InChIKey of 3-methylsulfanylbutanoyl chloride?
The InChIKey is WRWDTGATJSPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClOS/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 3-methylsulfanylbutanoyl chloride?
3-methylsulfanylbutanoyl chloride has a molecular weight of 152.65 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylbutanoyl chloride is sourced from PubChem (CID 13041005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).