3-methylsulfanylpropane-1-sulfonyl chloride

C4H9ClO2S2 — CID 55279701

IUPAC3-methylsulfanylpropane-1-sulfonyl chloride
SMILESCSCCCS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO2S2/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3
InChIKeyIXRHAYAJTSBQJY-UHFFFAOYSA-N
MW188.70 g/mol
LogP1.31
Rot. Bonds4

About 3-methylsulfanylpropane-1-sulfonyl chloride

3-methylsulfanylpropane-1-sulfonyl chloride (PubChem CID 55279701) has the molecular formula C4H9ClO2S2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 3-methylsulfanylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methylsulfanylpropane-1-sulfonyl chloride
PubChem CID55279701
Molecular FormulaC4H9ClO2S2
Molecular Weight188.70 g/mol
Exact Mass187.97
IUPAC Name3-methylsulfanylpropane-1-sulfonyl chloride
SMILESCSCCCS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO2S2/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3
InChIKeyIXRHAYAJTSBQJY-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propyl sulfone
CID 11709
Isopropyl sulfone
CID 96232
Methyl propyl sulfone
CID 121250
1,2-Bis(methylsulfonyl)ethane
CID 240588
Butyl ethyl sulfone
CID 520509
Ethyl Isopropyl Sulfone
CID 21719919
Butane, 1-(methylsulfonyl)-
CID 139046
2-(Methylsulphonyl)propane
CID 138372
Sulfone, bis(2-(butylthio)ethyl)
CID 205255
3-Methanesulfonylpropane-1-sulfonyl chloride
CID 50989327
Ethane, 1-(ethylsulfonyl)-2-(methylthio)-
CID 184429
Ethyl n-propyl sulfone
CID 520507

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropane-1-sulfonyl chloride?
The IUPAC name of 3-methylsulfanylpropane-1-sulfonyl chloride (CID 55279701) is 3-methylsulfanylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-methylsulfanylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-methylsulfanylpropane-1-sulfonyl chloride is CSCCCS(=O)(=O)Cl.
What is the InChIKey of 3-methylsulfanylpropane-1-sulfonyl chloride?
The InChIKey is IXRHAYAJTSBQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO2S2/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3.
What are the key properties of 3-methylsulfanylpropane-1-sulfonyl chloride?
3-methylsulfanylpropane-1-sulfonyl chloride has a molecular weight of 188.70 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropane-1-sulfonyl chloride is sourced from PubChem (CID 55279701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).