methyl dichloromethanesulfinate

C2H4Cl2O2S — CID 71386030

IUPACmethyl dichloromethanesulfinate
SMILESCOS(=O)C(Cl)Cl
InChIInChI=1S/C2H4Cl2O2S/c1-6-7(5)2(3)4/h2H,1H3
InChIKeyYRTGJBCODRDPRF-UHFFFAOYSA-N
MW163.03 g/mol
LogP1.06
Rot. Bonds2

About methyl dichloromethanesulfinate

methyl dichloromethanesulfinate (PubChem CID 71386030) has the molecular formula C2H4Cl2O2S and a molecular weight of 163.03 g/mol. Its IUPAC name is methyl dichloromethanesulfinate.

Molecular Properties

Compound Namemethyl dichloromethanesulfinate
PubChem CID71386030
Molecular FormulaC2H4Cl2O2S
Molecular Weight163.03 g/mol
Exact Mass161.93
IUPAC Namemethyl dichloromethanesulfinate
SMILESCOS(=O)C(Cl)Cl
InChIInChI=1S/C2H4Cl2O2S/c1-6-7(5)2(3)4/h2H,1H3
InChIKeyYRTGJBCODRDPRF-UHFFFAOYSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.03
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl dichloromethanesulfinate?
The IUPAC name of methyl dichloromethanesulfinate (CID 71386030) is methyl dichloromethanesulfinate.
What is the SMILES notation for methyl dichloromethanesulfinate?
The canonical SMILES for methyl dichloromethanesulfinate is COS(=O)C(Cl)Cl.
What is the InChIKey of methyl dichloromethanesulfinate?
The InChIKey is YRTGJBCODRDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl2O2S/c1-6-7(5)2(3)4/h2H,1H3.
What are the key properties of methyl dichloromethanesulfinate?
methyl dichloromethanesulfinate has a molecular weight of 163.03 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl dichloromethanesulfinate is sourced from PubChem (CID 71386030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).