2-amino-3-sulfanylpropanoic acid;molecular oxygen

C3H7NO4S — CID 141222911

IUPAC2-amino-3-sulfanylpropanoic acid;molecular oxygen
SMILESNC(CS)C(=O)O.O=O
InChIInChI=1S/C3H7NO2S.O2/c4-2(1-7)3(5)6;1-2/h2,7H,1,4H2,(H,5,6);
InChIKeyYBCFVRALFPZZRM-UHFFFAOYSA-N
MW153.16 g/mol
LogP-0.60
Rot. Bonds2

About 2-amino-3-sulfanylpropanoic acid;molecular oxygen

2-amino-3-sulfanylpropanoic acid;molecular oxygen (PubChem CID 141222911) has the molecular formula C3H7NO4S and a molecular weight of 153.16 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;molecular oxygen.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;molecular oxygen
PubChem CID141222911
Molecular FormulaC3H7NO4S
Molecular Weight153.16 g/mol
Exact Mass153.01
IUPAC Name2-amino-3-sulfanylpropanoic acid;molecular oxygen
SMILESNC(CS)C(=O)O.O=O
InChIInChI=1S/C3H7NO2S.O2/c4-2(1-7)3(5)6;1-2/h2,7H,1,4H2,(H,5,6);
InChIKeyYBCFVRALFPZZRM-UHFFFAOYSA-N
XLogP-0.60
TPSA97.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
calcium;(2R)-2-amino-3-sulfanylpropanoic acid;carbonate
CID 161349060
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87207256

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;molecular oxygen?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;molecular oxygen (CID 141222911) is 2-amino-3-sulfanylpropanoic acid;molecular oxygen.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;molecular oxygen?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;molecular oxygen is NC(CS)C(=O)O.O=O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;molecular oxygen?
The InChIKey is YBCFVRALFPZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S.O2/c4-2(1-7)3(5)6;1-2/h2,7H,1,4H2,(H,5,6);.
What are the key properties of 2-amino-3-sulfanylpropanoic acid;molecular oxygen?
2-amino-3-sulfanylpropanoic acid;molecular oxygen has a molecular weight of 153.16 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;molecular oxygen is sourced from PubChem (CID 141222911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).