1-chloro-3-(methylamino)propane-1-sulfinic acid

C4H10ClNO2S — CID 174281630

IUPAC1-chloro-3-(methylamino)propane-1-sulfinic acid
SMILESCNCCC(Cl)S(=O)O
InChIInChI=1S/C4H10ClNO2S/c1-6-3-2-4(5)9(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyNWHGCWQSBCRVII-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.38
Rot. Bonds4

About 1-chloro-3-(methylamino)propane-1-sulfinic acid

1-chloro-3-(methylamino)propane-1-sulfinic acid (PubChem CID 174281630) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 1-chloro-3-(methylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name1-chloro-3-(methylamino)propane-1-sulfinic acid
PubChem CID174281630
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name1-chloro-3-(methylamino)propane-1-sulfinic acid
SMILESCNCCC(Cl)S(=O)O
InChIInChI=1S/C4H10ClNO2S/c1-6-3-2-4(5)9(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyNWHGCWQSBCRVII-UHFFFAOYSA-N
XLogP0.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-chloropropane-1-sulfinic acid
CID 174275377
1-chloroethane-1,2-disulfinic acid
CID 151776307
1-chloro-N,N'-dimethylpropane-1,3-diamine
CID 54309044
N-methyl-3-nitrosobutan-1-amine
CID 88885993
2-methyl-4-(methylamino)butane-1-sulfinate
CID 122485218
4-(methylamino)butan-2-ol;hydrochloride
CID 135392389
(3R)-3-amino-5-(methylamino)pentan-2-one
CID 88569461
3,3-diiodo-N-methylpropan-1-amine
CID 163912739
2-[2-(methylamino)ethoxy]ethanesulfinic acid
CID 134379134
2-methoxy-4-(methylamino)butanal
CID 178006352
4-hydroxy-2-methyl-6-(methylamino)hexan-3-one
CID 88928528
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(methylamino)propane-1-sulfinic acid?
The IUPAC name of 1-chloro-3-(methylamino)propane-1-sulfinic acid (CID 174281630) is 1-chloro-3-(methylamino)propane-1-sulfinic acid.
What is the SMILES notation for 1-chloro-3-(methylamino)propane-1-sulfinic acid?
The canonical SMILES for 1-chloro-3-(methylamino)propane-1-sulfinic acid is CNCCC(Cl)S(=O)O.
What is the InChIKey of 1-chloro-3-(methylamino)propane-1-sulfinic acid?
The InChIKey is NWHGCWQSBCRVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c1-6-3-2-4(5)9(7)8/h4,6H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-chloro-3-(methylamino)propane-1-sulfinic acid?
1-chloro-3-(methylamino)propane-1-sulfinic acid has a molecular weight of 171.65 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(methylamino)propane-1-sulfinic acid is sourced from PubChem (CID 174281630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).