(2S)-3-hydroxy-2-(sulfanylamino)propanal

C3H7NO2S — CID 89400189

IUPAC(2S)-3-hydroxy-2-(sulfanylamino)propanal
SMILESO=C[C@H](CO)NS
InChIInChI=1S/C3H7NO2S/c5-1-3(2-6)4-7/h1,3-4,6-7H,2H2/t3-/m1/s1
InChIKeyDTIAXGIFGPDQJN-GSVOUGTGSA-N
MW121.16 g/mol
LogP-1.02
Rot. Bonds3

About (2S)-3-hydroxy-2-(sulfanylamino)propanal

(2S)-3-hydroxy-2-(sulfanylamino)propanal (PubChem CID 89400189) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(sulfanylamino)propanal.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(sulfanylamino)propanal
PubChem CID89400189
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name(2S)-3-hydroxy-2-(sulfanylamino)propanal
SMILESO=C[C@H](CO)NS
InChIInChI=1S/C3H7NO2S/c5-1-3(2-6)4-7/h1,3-4,6-7H,2H2/t3-/m1/s1
InChIKeyDTIAXGIFGPDQJN-GSVOUGTGSA-N
XLogP-1.02
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;(2R)-3-sulfanyl-2-(sulfanylamino)propanal
CID 162238381
(2S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]propanamide
CID 56620684
(2S)-2-amino-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]-3-methylbutanamide
CID 56637055
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 141473442
hydron;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87228435
(2S)-2-[(2-ethylcyclopropyl)amino]-3-hydroxypropanal
CID 88945901
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino] N-ethyl-N-methylcarbamate
CID 166042788
butyl N-[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamate
CID 174370782

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(sulfanylamino)propanal?
The IUPAC name of (2S)-3-hydroxy-2-(sulfanylamino)propanal (CID 89400189) is (2S)-3-hydroxy-2-(sulfanylamino)propanal.
What is the SMILES notation for (2S)-3-hydroxy-2-(sulfanylamino)propanal?
The canonical SMILES for (2S)-3-hydroxy-2-(sulfanylamino)propanal is O=C[C@H](CO)NS.
What is the InChIKey of (2S)-3-hydroxy-2-(sulfanylamino)propanal?
The InChIKey is DTIAXGIFGPDQJN-GSVOUGTGSA-N. The full InChI is InChI=1S/C3H7NO2S/c5-1-3(2-6)4-7/h1,3-4,6-7H,2H2/t3-/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-(sulfanylamino)propanal?
(2S)-3-hydroxy-2-(sulfanylamino)propanal has a molecular weight of 121.16 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(sulfanylamino)propanal is sourced from PubChem (CID 89400189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).