chloro 3-methylsulfanylpropane-1-sulfonate

C4H9ClO3S2 — CID 54303639

IUPACchloro 3-methylsulfanylpropane-1-sulfonate
SMILESCSCCCS(=O)(=O)OCl
InChIInChI=1S/C4H9ClO3S2/c1-9-3-2-4-10(6,7)8-5/h2-4H2,1H3
InChIKeySFYNLCPSMROBGG-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.24
Rot. Bonds5

About chloro 3-methylsulfanylpropane-1-sulfonate

chloro 3-methylsulfanylpropane-1-sulfonate (PubChem CID 54303639) has the molecular formula C4H9ClO3S2 and a molecular weight of 204.70 g/mol. Its IUPAC name is chloro 3-methylsulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namechloro 3-methylsulfanylpropane-1-sulfonate
PubChem CID54303639
Molecular FormulaC4H9ClO3S2
Molecular Weight204.70 g/mol
Exact Mass203.97
IUPAC Namechloro 3-methylsulfanylpropane-1-sulfonate
SMILESCSCCCS(=O)(=O)OCl
InChIInChI=1S/C4H9ClO3S2/c1-9-3-2-4-10(6,7)8-5/h2-4H2,1H3
InChIKeySFYNLCPSMROBGG-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro 3-methylsulfanylpropane-1-sulfonate?
The IUPAC name of chloro 3-methylsulfanylpropane-1-sulfonate (CID 54303639) is chloro 3-methylsulfanylpropane-1-sulfonate.
What is the SMILES notation for chloro 3-methylsulfanylpropane-1-sulfonate?
The canonical SMILES for chloro 3-methylsulfanylpropane-1-sulfonate is CSCCCS(=O)(=O)OCl.
What is the InChIKey of chloro 3-methylsulfanylpropane-1-sulfonate?
The InChIKey is SFYNLCPSMROBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO3S2/c1-9-3-2-4-10(6,7)8-5/h2-4H2,1H3.
What are the key properties of chloro 3-methylsulfanylpropane-1-sulfonate?
chloro 3-methylsulfanylpropane-1-sulfonate has a molecular weight of 204.70 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-methylsulfanylpropane-1-sulfonate is sourced from PubChem (CID 54303639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).