sodium 3-chloro-3-(sulfinatoamino)prop-1-ene

C3H5ClNNaO2S — CID 23714056

IUPACsodium 3-chloro-3-(sulfinatoamino)prop-1-ene
SMILESC=CC(Cl)NS(=O)[O-].[Na+]
InChIInChI=1S/C3H6ClNO2S.Na/c1-2-3(4)5-8(6)7;/h2-3,5H,1H2,(H,6,7);/q;+1/p-1
InChIKeySYDOSKSISUSMES-UHFFFAOYSA-M
MW177.59 g/mol
LogP-2.88
Rot. Bonds3

About sodium 3-chloro-3-(sulfinatoamino)prop-1-ene

sodium 3-chloro-3-(sulfinatoamino)prop-1-ene (PubChem CID 23714056) has the molecular formula C3H5ClNNaO2S and a molecular weight of 177.59 g/mol. Its IUPAC name is sodium 3-chloro-3-(sulfinatoamino)prop-1-ene.

Molecular Properties

Compound Namesodium 3-chloro-3-(sulfinatoamino)prop-1-ene
PubChem CID23714056
Molecular FormulaC3H5ClNNaO2S
Molecular Weight177.59 g/mol
Exact Mass176.96
IUPAC Namesodium 3-chloro-3-(sulfinatoamino)prop-1-ene
SMILESC=CC(Cl)NS(=O)[O-].[Na+]
InChIInChI=1S/C3H6ClNO2S.Na/c1-2-3(4)5-8(6)7;/h2-3,5H,1H2,(H,6,7);/q;+1/p-1
InChIKeySYDOSKSISUSMES-UHFFFAOYSA-M
XLogP-2.88
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-3-(sulfinatoamino)prop-1-ene?
The IUPAC name of sodium 3-chloro-3-(sulfinatoamino)prop-1-ene (CID 23714056) is sodium 3-chloro-3-(sulfinatoamino)prop-1-ene.
What is the SMILES notation for sodium 3-chloro-3-(sulfinatoamino)prop-1-ene?
The canonical SMILES for sodium 3-chloro-3-(sulfinatoamino)prop-1-ene is C=CC(Cl)NS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloro-3-(sulfinatoamino)prop-1-ene?
The InChIKey is SYDOSKSISUSMES-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6ClNO2S.Na/c1-2-3(4)5-8(6)7;/h2-3,5H,1H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-chloro-3-(sulfinatoamino)prop-1-ene?
sodium 3-chloro-3-(sulfinatoamino)prop-1-ene has a molecular weight of 177.59 g/mol, XLogP of -2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-3-(sulfinatoamino)prop-1-ene is sourced from PubChem (CID 23714056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).