3-(butylamino)-1-chloropropane-1-sulfinate

C7H15ClNO2S- — CID 175248093

IUPAC3-(butylamino)-1-chloropropane-1-sulfinate
SMILESCCCCNCCC(Cl)S(=O)[O-]
InChIInChI=1S/C7H16ClNO2S/c1-2-3-5-9-6-4-7(8)12(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyGIDCKUJKLNBNGV-UHFFFAOYSA-M
MW212.72 g/mol
LogP1.21
Rot. Bonds7

About 3-(butylamino)-1-chloropropane-1-sulfinate

3-(butylamino)-1-chloropropane-1-sulfinate (PubChem CID 175248093) has the molecular formula C7H15ClNO2S- and a molecular weight of 212.72 g/mol. Its IUPAC name is 3-(butylamino)-1-chloropropane-1-sulfinate.

Molecular Properties

Compound Name3-(butylamino)-1-chloropropane-1-sulfinate
PubChem CID175248093
Molecular FormulaC7H15ClNO2S-
Molecular Weight212.72 g/mol
Exact Mass212.05
IUPAC Name3-(butylamino)-1-chloropropane-1-sulfinate
SMILESCCCCNCCC(Cl)S(=O)[O-]
InChIInChI=1S/C7H16ClNO2S/c1-2-3-5-9-6-4-7(8)12(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyGIDCKUJKLNBNGV-UHFFFAOYSA-M
XLogP1.21
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-1-chloropropane-1-sulfinate?
The IUPAC name of 3-(butylamino)-1-chloropropane-1-sulfinate (CID 175248093) is 3-(butylamino)-1-chloropropane-1-sulfinate.
What is the SMILES notation for 3-(butylamino)-1-chloropropane-1-sulfinate?
The canonical SMILES for 3-(butylamino)-1-chloropropane-1-sulfinate is CCCCNCCC(Cl)S(=O)[O-].
What is the InChIKey of 3-(butylamino)-1-chloropropane-1-sulfinate?
The InChIKey is GIDCKUJKLNBNGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16ClNO2S/c1-2-3-5-9-6-4-7(8)12(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 3-(butylamino)-1-chloropropane-1-sulfinate?
3-(butylamino)-1-chloropropane-1-sulfinate has a molecular weight of 212.72 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-1-chloropropane-1-sulfinate is sourced from PubChem (CID 175248093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).