3-amino-3-oxopropanoic acid;sulfane

C3H7NO3S — CID 175305648

IUPAC3-amino-3-oxopropanoic acid;sulfane
SMILESNC(=O)CC(=O)O.S
InChIInChI=1S/C3H5NO3.H2S/c4-2(5)1-3(6)7;/h1H2,(H2,4,5)(H,6,7);1H2
InChIKeyKKKONOJGRDTCIS-UHFFFAOYSA-N
MW137.16 g/mol
LogP-0.94
Rot. Bonds2

About 3-amino-3-oxopropanoic acid;sulfane

3-amino-3-oxopropanoic acid;sulfane (PubChem CID 175305648) has the molecular formula C3H7NO3S and a molecular weight of 137.16 g/mol. Its IUPAC name is 3-amino-3-oxopropanoic acid;sulfane.

Molecular Properties

Compound Name3-amino-3-oxopropanoic acid;sulfane
PubChem CID175305648
Molecular FormulaC3H7NO3S
Molecular Weight137.16 g/mol
Exact Mass137.01
IUPAC Name3-amino-3-oxopropanoic acid;sulfane
SMILESNC(=O)CC(=O)O.S
InChIInChI=1S/C3H5NO3.H2S/c4-2(5)1-3(6)7;/h1H2,(H2,4,5)(H,6,7);1H2
InChIKeyKKKONOJGRDTCIS-UHFFFAOYSA-N
XLogP-0.94
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(1,3-diamino-3-oxopropylidene)azanium chloride
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CID 87073401
CID 87073401
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propanedioic acid;terbium
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3-[(2-amino-2-oxoethyl)amino]-3-oxopropanoic acid
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3-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-oxopropanoic acid;sulfane?
The IUPAC name of 3-amino-3-oxopropanoic acid;sulfane (CID 175305648) is 3-amino-3-oxopropanoic acid;sulfane.
What is the SMILES notation for 3-amino-3-oxopropanoic acid;sulfane?
The canonical SMILES for 3-amino-3-oxopropanoic acid;sulfane is NC(=O)CC(=O)O.S.
What is the InChIKey of 3-amino-3-oxopropanoic acid;sulfane?
The InChIKey is KKKONOJGRDTCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3.H2S/c4-2(5)1-3(6)7;/h1H2,(H2,4,5)(H,6,7);1H2.
What are the key properties of 3-amino-3-oxopropanoic acid;sulfane?
3-amino-3-oxopropanoic acid;sulfane has a molecular weight of 137.16 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-oxopropanoic acid;sulfane is sourced from PubChem (CID 175305648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).