1,2-dichloropropane-1-sulfinic acid

C3H6Cl2O2S — CID 174269060

IUPAC1,2-dichloropropane-1-sulfinic acid
SMILESCC(Cl)C(Cl)S(=O)O
InChIInChI=1S/C3H6Cl2O2S/c1-2(4)3(5)8(6)7/h2-3H,1H3,(H,6,7)
InChIKeyJWQVIKNBWZDSIP-UHFFFAOYSA-N
MW177.05 g/mol
LogP1.40
Rot. Bonds2

About 1,2-dichloropropane-1-sulfinic acid

1,2-dichloropropane-1-sulfinic acid (PubChem CID 174269060) has the molecular formula C3H6Cl2O2S and a molecular weight of 177.05 g/mol. Its IUPAC name is 1,2-dichloropropane-1-sulfinic acid.

Molecular Properties

Compound Name1,2-dichloropropane-1-sulfinic acid
PubChem CID174269060
Molecular FormulaC3H6Cl2O2S
Molecular Weight177.05 g/mol
Exact Mass175.95
IUPAC Name1,2-dichloropropane-1-sulfinic acid
SMILESCC(Cl)C(Cl)S(=O)O
InChIInChI=1S/C3H6Cl2O2S/c1-2(4)3(5)8(6)7/h2-3H,1H3,(H,6,7)
InChIKeyJWQVIKNBWZDSIP-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.05
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-dichloropropane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,1-disulfinic acid
CID 56623500
1-sulfanylethanesulfinic acid
CID 57298371
2,3-dichlorobutanoic acid
CID 534513
sodium;chloroform;hydride;sulfurous acid
CID 174803854
butane-2-sulfinic acid
CID 12672761
1-hydroxypropane-2-sulfinic acid
CID 57120946
1-trimethylsilylethanesulfinic acid
CID 12705343
1-(carbamoylamino)ethanesulfinic acid
CID 141204659
1-chloroethanesulfinamide
CID 154126260
propan-2-ol;sulfur trioxide
CID 174853571
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
2,7-dimethyloctane-3,6-disulfinic acid
CID 57011759

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloropropane-1-sulfinic acid?
The IUPAC name of 1,2-dichloropropane-1-sulfinic acid (CID 174269060) is 1,2-dichloropropane-1-sulfinic acid.
What is the SMILES notation for 1,2-dichloropropane-1-sulfinic acid?
The canonical SMILES for 1,2-dichloropropane-1-sulfinic acid is CC(Cl)C(Cl)S(=O)O.
What is the InChIKey of 1,2-dichloropropane-1-sulfinic acid?
The InChIKey is JWQVIKNBWZDSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O2S/c1-2(4)3(5)8(6)7/h2-3H,1H3,(H,6,7).
What are the key properties of 1,2-dichloropropane-1-sulfinic acid?
1,2-dichloropropane-1-sulfinic acid has a molecular weight of 177.05 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropane-1-sulfinic acid is sourced from PubChem (CID 174269060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).