3-amino-1-chloropropane-1-sulfinic acid

C3H8ClNO2S — CID 174275377

IUPAC3-amino-1-chloropropane-1-sulfinic acid
SMILESNCCC(Cl)S(=O)O
InChIInChI=1S/C3H8ClNO2S/c4-3(1-2-5)8(6)7/h3H,1-2,5H2,(H,6,7)
InChIKeyNPUTVIVEDHPYIQ-UHFFFAOYSA-N
MW157.62 g/mol
LogP0.12
Rot. Bonds3

About 3-amino-1-chloropropane-1-sulfinic acid

3-amino-1-chloropropane-1-sulfinic acid (PubChem CID 174275377) has the molecular formula C3H8ClNO2S and a molecular weight of 157.62 g/mol. Its IUPAC name is 3-amino-1-chloropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-amino-1-chloropropane-1-sulfinic acid
PubChem CID174275377
Molecular FormulaC3H8ClNO2S
Molecular Weight157.62 g/mol
Exact Mass157.00
IUPAC Name3-amino-1-chloropropane-1-sulfinic acid
SMILESNCCC(Cl)S(=O)O
InChIInChI=1S/C3H8ClNO2S/c4-3(1-2-5)8(6)7/h3H,1-2,5H2,(H,6,7)
InChIKeyNPUTVIVEDHPYIQ-UHFFFAOYSA-N
XLogP0.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.62
LogP ≤ 50.12
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

1-chloro-3-(methylamino)propane-1-sulfinic acid
CID 174281630
1-chloroethane-1,2-disulfinic acid
CID 151776307
1,5-diaminopentane-1-sulfinic acid;hydrochloride
CID 154572911
hydrogen sulfite;pentane-1,3-diamine
CID 174426349
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
2,7-dimethyloctane-3,6-disulfinic acid
CID 57011759
2-chlorobutane-1,4-diamine
CID 18330832
sodium;chloroform;hydride;sulfurous acid
CID 174803854
1,2-dichloropropane-1-sulfinic acid
CID 174269060
4-chloro-3-methylpentan-1-amine
CID 90302099
chloro-(fluoromethylamino)methanesulfinic acid
CID 174927125
1,3-diaminopropan-1-ol
CID 10419133

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-chloropropane-1-sulfinic acid?
The IUPAC name of 3-amino-1-chloropropane-1-sulfinic acid (CID 174275377) is 3-amino-1-chloropropane-1-sulfinic acid.
What is the SMILES notation for 3-amino-1-chloropropane-1-sulfinic acid?
The canonical SMILES for 3-amino-1-chloropropane-1-sulfinic acid is NCCC(Cl)S(=O)O.
What is the InChIKey of 3-amino-1-chloropropane-1-sulfinic acid?
The InChIKey is NPUTVIVEDHPYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO2S/c4-3(1-2-5)8(6)7/h3H,1-2,5H2,(H,6,7).
What are the key properties of 3-amino-1-chloropropane-1-sulfinic acid?
3-amino-1-chloropropane-1-sulfinic acid has a molecular weight of 157.62 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-chloropropane-1-sulfinic acid is sourced from PubChem (CID 174275377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).