3-methylsulfonylsulfanylpropanoyl chloride

C4H7ClO3S2 — CID 169436267

IUPAC3-methylsulfonylsulfanylpropanoyl chloride
SMILESCS(=O)(=O)SCCC(=O)Cl
InChIInChI=1S/C4H7ClO3S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3
InChIKeyASEIAQYTSIQBFW-UHFFFAOYSA-N
MW202.68 g/mol
LogP0.83
Rot. Bonds4

About 3-methylsulfonylsulfanylpropanoyl chloride

3-methylsulfonylsulfanylpropanoyl chloride (PubChem CID 169436267) has the molecular formula C4H7ClO3S2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 3-methylsulfonylsulfanylpropanoyl chloride.

Molecular Properties

Compound Name3-methylsulfonylsulfanylpropanoyl chloride
PubChem CID169436267
Molecular FormulaC4H7ClO3S2
Molecular Weight202.68 g/mol
Exact Mass201.95
IUPAC Name3-methylsulfonylsulfanylpropanoyl chloride
SMILESCS(=O)(=O)SCCC(=O)Cl
InChIInChI=1S/C4H7ClO3S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3
InChIKeyASEIAQYTSIQBFW-UHFFFAOYSA-N
XLogP0.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(methylsulfonylsulfanyl)ethane
CID 564320
2,2,2-trifluoro-N-(2-methylsulfonylsulfanylethyl)acetamide
CID 23401497
CID 171042466
CID 171042466
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
3-hexadecylsulfanylpropanoyl chloride
CID 88764265
3-methyl-3-(2-methylsulfonylsulfanylethyl)diazirine
CID 154701091
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
methylsulfonylsulfanylmethanamine
CID 4133024
butanoyl chloride;hydroiodide
CID 162309857
5-methylsulfonylsulfanyl-N-phenylpentanamide
CID 42642256
butanoyl chloride;methyl hydrogen sulfate
CID 158966623

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylsulfanylpropanoyl chloride?
The IUPAC name of 3-methylsulfonylsulfanylpropanoyl chloride (CID 169436267) is 3-methylsulfonylsulfanylpropanoyl chloride.
What is the SMILES notation for 3-methylsulfonylsulfanylpropanoyl chloride?
The canonical SMILES for 3-methylsulfonylsulfanylpropanoyl chloride is CS(=O)(=O)SCCC(=O)Cl.
What is the InChIKey of 3-methylsulfonylsulfanylpropanoyl chloride?
The InChIKey is ASEIAQYTSIQBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3.
What are the key properties of 3-methylsulfonylsulfanylpropanoyl chloride?
3-methylsulfonylsulfanylpropanoyl chloride has a molecular weight of 202.68 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylsulfanylpropanoyl chloride is sourced from PubChem (CID 169436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).