3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one

C7H15NO2S — CID 167240401

IUPAC3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one
SMILESCC(=O)C(O)CNCCCS
InChIInChI=1S/C7H15NO2S/c1-6(9)7(10)5-8-3-2-4-11/h7-8,10-11H,2-5H2,1H3
InChIKeyXEDKEGBTZUEYQX-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.15
Rot. Bonds6

About 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one

3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one (PubChem CID 167240401) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one
PubChem CID167240401
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one
SMILESCC(=O)C(O)CNCCCS
InChIInChI=1S/C7H15NO2S/c1-6(9)7(10)5-8-3-2-4-11/h7-8,10-11H,2-5H2,1H3
InChIKeyXEDKEGBTZUEYQX-UHFFFAOYSA-N
XLogP-0.15
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one?
The IUPAC name of 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one (CID 167240401) is 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one.
What is the SMILES notation for 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one?
The canonical SMILES for 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one is CC(=O)C(O)CNCCCS.
What is the InChIKey of 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one?
The InChIKey is XEDKEGBTZUEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-6(9)7(10)5-8-3-2-4-11/h7-8,10-11H,2-5H2,1H3.
What are the key properties of 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one?
3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one has a molecular weight of 177.27 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-sulfanylpropylamino)butan-2-one is sourced from PubChem (CID 167240401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).