1-chloro-3-methyl-4-oxobutane-2-sulfinic acid

C5H9ClO3S — CID 174466238

IUPAC1-chloro-3-methyl-4-oxobutane-2-sulfinic acid
SMILESCC(C=O)C(CCl)S(=O)O
InChIInChI=1S/C5H9ClO3S/c1-4(3-7)5(2-6)10(8)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyPIFQPLOYAJPGAB-UHFFFAOYSA-N
MW184.64 g/mol
LogP0.65
Rot. Bonds4

About 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid

1-chloro-3-methyl-4-oxobutane-2-sulfinic acid (PubChem CID 174466238) has the molecular formula C5H9ClO3S and a molecular weight of 184.64 g/mol. Its IUPAC name is 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid.

Molecular Properties

Compound Name1-chloro-3-methyl-4-oxobutane-2-sulfinic acid
PubChem CID174466238
Molecular FormulaC5H9ClO3S
Molecular Weight184.64 g/mol
Exact Mass184.00
IUPAC Name1-chloro-3-methyl-4-oxobutane-2-sulfinic acid
SMILESCC(C=O)C(CCl)S(=O)O
InChIInChI=1S/C5H9ClO3S/c1-4(3-7)5(2-6)10(8)9/h3-5H,2H2,1H3,(H,8,9)
InChIKeyPIFQPLOYAJPGAB-UHFFFAOYSA-N
XLogP0.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.64
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dichloromethane;2,3-dimethylbutanal
CID 174845738
2,7-dimethyloctane-3,6-disulfinic acid
CID 57011759
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
2-(chloromethyl)-3-methylbutanal
CID 173430796
2,4-dichlorobutanal;sulfurous acid
CID 19787422
ethane-1,1-disulfinic acid
CID 56623500
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
1-oxo-2-(sulfinoamino)propane
CID 57134062
1,2-dichloropropane-1-sulfinic acid
CID 174269060
1-hydroxypropane-2-sulfinic acid
CID 57120946
butane-2-sulfinic acid
CID 12672761

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid?
The IUPAC name of 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid (CID 174466238) is 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid.
What is the SMILES notation for 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid?
The canonical SMILES for 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid is CC(C=O)C(CCl)S(=O)O.
What is the InChIKey of 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid?
The InChIKey is PIFQPLOYAJPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3S/c1-4(3-7)5(2-6)10(8)9/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid?
1-chloro-3-methyl-4-oxobutane-2-sulfinic acid has a molecular weight of 184.64 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-4-oxobutane-2-sulfinic acid is sourced from PubChem (CID 174466238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).