4-(prop-2-enylamino)butane-1-sulfinate

C7H14NO2S- — CID 126660587

IUPAC4-(prop-2-enylamino)butane-1-sulfinate
SMILESC=CCNCCCCS(=O)[O-]
InChIInChI=1S/C7H15NO2S/c1-2-5-8-6-3-4-7-11(9)10/h2,8H,1,3-7H2,(H,9,10)/p-1
InChIKeyBBBUUSSVLWAJOY-UHFFFAOYSA-M
MW176.26 g/mol
LogP0.42
Rot. Bonds7

About 4-(prop-2-enylamino)butane-1-sulfinate

4-(prop-2-enylamino)butane-1-sulfinate (PubChem CID 126660587) has the molecular formula C7H14NO2S- and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-(prop-2-enylamino)butane-1-sulfinate.

Molecular Properties

Compound Name4-(prop-2-enylamino)butane-1-sulfinate
PubChem CID126660587
Molecular FormulaC7H14NO2S-
Molecular Weight176.26 g/mol
Exact Mass176.08
IUPAC Name4-(prop-2-enylamino)butane-1-sulfinate
SMILESC=CCNCCCCS(=O)[O-]
InChIInChI=1S/C7H15NO2S/c1-2-5-8-6-3-4-7-11(9)10/h2,8H,1,3-7H2,(H,9,10)/p-1
InChIKeyBBBUUSSVLWAJOY-UHFFFAOYSA-M
XLogP0.42
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enylamino)butane-1-sulfinate?
The IUPAC name of 4-(prop-2-enylamino)butane-1-sulfinate (CID 126660587) is 4-(prop-2-enylamino)butane-1-sulfinate.
What is the SMILES notation for 4-(prop-2-enylamino)butane-1-sulfinate?
The canonical SMILES for 4-(prop-2-enylamino)butane-1-sulfinate is C=CCNCCCCS(=O)[O-].
What is the InChIKey of 4-(prop-2-enylamino)butane-1-sulfinate?
The InChIKey is BBBUUSSVLWAJOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO2S/c1-2-5-8-6-3-4-7-11(9)10/h2,8H,1,3-7H2,(H,9,10)/p-1.
What are the key properties of 4-(prop-2-enylamino)butane-1-sulfinate?
4-(prop-2-enylamino)butane-1-sulfinate has a molecular weight of 176.26 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enylamino)butane-1-sulfinate is sourced from PubChem (CID 126660587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).