1,2-dichloro-3-methylsulfinylpropane

C4H8Cl2OS — CID 91420159

IUPAC1,2-dichloro-3-methylsulfinylpropane
SMILESCS(=O)CC(Cl)CCl
InChIInChI=1S/C4H8Cl2OS/c1-8(7)3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyXQRCTCGKSJSXNT-UHFFFAOYSA-N
MW175.08 g/mol
LogP1.21
Rot. Bonds3

About 1,2-dichloro-3-methylsulfinylpropane

1,2-dichloro-3-methylsulfinylpropane (PubChem CID 91420159) has the molecular formula C4H8Cl2OS and a molecular weight of 175.08 g/mol. Its IUPAC name is 1,2-dichloro-3-methylsulfinylpropane.

Molecular Properties

Compound Name1,2-dichloro-3-methylsulfinylpropane
PubChem CID91420159
Molecular FormulaC4H8Cl2OS
Molecular Weight175.08 g/mol
Exact Mass173.97
IUPAC Name1,2-dichloro-3-methylsulfinylpropane
SMILESCS(=O)CC(Cl)CCl
InChIInChI=1S/C4H8Cl2OS/c1-8(7)3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyXQRCTCGKSJSXNT-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.08
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-methylsulfinylpropane?
The IUPAC name of 1,2-dichloro-3-methylsulfinylpropane (CID 91420159) is 1,2-dichloro-3-methylsulfinylpropane.
What is the SMILES notation for 1,2-dichloro-3-methylsulfinylpropane?
The canonical SMILES for 1,2-dichloro-3-methylsulfinylpropane is CS(=O)CC(Cl)CCl.
What is the InChIKey of 1,2-dichloro-3-methylsulfinylpropane?
The InChIKey is XQRCTCGKSJSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2OS/c1-8(7)3-4(6)2-5/h4H,2-3H2,1H3.
What are the key properties of 1,2-dichloro-3-methylsulfinylpropane?
1,2-dichloro-3-methylsulfinylpropane has a molecular weight of 175.08 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-methylsulfinylpropane is sourced from PubChem (CID 91420159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).