(propanoylamino)methanesulfinate

C4H8NO3S- — CID 174668441

IUPAC(propanoylamino)methanesulfinate
SMILESCCC(=O)NCS(=O)[O-]
InChIInChI=1S/C4H9NO3S/c1-2-4(6)5-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeySUARIJRBGAXQJG-UHFFFAOYSA-M
MW150.18 g/mol
LogP-0.65
Rot. Bonds3

About (propanoylamino)methanesulfinate

(propanoylamino)methanesulfinate (PubChem CID 174668441) has the molecular formula C4H8NO3S- and a molecular weight of 150.18 g/mol. Its IUPAC name is (propanoylamino)methanesulfinate.

Molecular Properties

Compound Name(propanoylamino)methanesulfinate
PubChem CID174668441
Molecular FormulaC4H8NO3S-
Molecular Weight150.18 g/mol
Exact Mass150.02
IUPAC Name(propanoylamino)methanesulfinate
SMILESCCC(=O)NCS(=O)[O-]
InChIInChI=1S/C4H9NO3S/c1-2-4(6)5-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeySUARIJRBGAXQJG-UHFFFAOYSA-M
XLogP-0.65
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetylene;N-ethylpropanamide
CID 143477358
methylaminomethanesulfinate
CID 57055289
N-(2-oxopropyl)propanamide
CID 23550155
[[(1S)-1-carboxyethyl]amino]methanesulfinate
CID 175300464
N-ethylpropanamide tetrafluoroborate
CID 88753462
N-(2-phosphanylethyl)propanamide
CID 146644677
ethanamine;ethane;N-ethylpropanamide
CID 157433415
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
ethane;N-pent-2-ynylpropanamide
CID 169175409
methane;methanethiol;N-(methylaminomethyl)propanamide
CID 143701183
N-[2-(carbamoylamino)ethyl]propanamide
CID 78993883
S-[(propanoylamino)methyl] ethanethioate
CID 87961608

Frequently Asked Questions

What is the IUPAC name of (propanoylamino)methanesulfinate?
The IUPAC name of (propanoylamino)methanesulfinate (CID 174668441) is (propanoylamino)methanesulfinate.
What is the SMILES notation for (propanoylamino)methanesulfinate?
The canonical SMILES for (propanoylamino)methanesulfinate is CCC(=O)NCS(=O)[O-].
What is the InChIKey of (propanoylamino)methanesulfinate?
The InChIKey is SUARIJRBGAXQJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO3S/c1-2-4(6)5-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8)/p-1.
What are the key properties of (propanoylamino)methanesulfinate?
(propanoylamino)methanesulfinate has a molecular weight of 150.18 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propanoylamino)methanesulfinate is sourced from PubChem (CID 174668441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).