(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one

C5H9NOS — CID 89325211

IUPAC(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
SMILESC=N[C@@H](CS)C(C)=O
InChIInChI=1S/C5H9NOS/c1-4(7)5(3-8)6-2/h5,8H,2-3H2,1H3/t5-/m0/s1
InChIKeyIBHHAURGXBSTEJ-YFKPBYRVSA-N
MW131.20 g/mol
LogP0.57
Rot. Bonds3

About (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one

(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one (PubChem CID 89325211) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
PubChem CID89325211
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
SMILESC=N[C@@H](CS)C(C)=O
InChIInChI=1S/C5H9NOS/c1-4(7)5(3-8)6-2/h5,8H,2-3H2,1H3/t5-/m0/s1
InChIKeyIBHHAURGXBSTEJ-YFKPBYRVSA-N
XLogP0.57
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(methylideneamino)-3-sulfanylpropanoic acid
CID 87984598
(2S)-2-(methylideneamino)butanoic acid
CID 163502880
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
3-nitrosopentan-2-one
CID 54457186
(2R)-2-methyl-N-[(2S)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 88891450
6-(methylideneamino)heptan-2-one
CID 20609407
2-methylprop-2-enoic acid;propane-1,2-dithiol
CID 87243789
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
CID 87650549
2-amino-3-sulfanylpropanoic acid;hexane
CID 175251552

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one?
The IUPAC name of (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one (CID 89325211) is (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one.
What is the SMILES notation for (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one?
The canonical SMILES for (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one is C=N[C@@H](CS)C(C)=O.
What is the InChIKey of (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one?
The InChIKey is IBHHAURGXBSTEJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NOS/c1-4(7)5(3-8)6-2/h5,8H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one?
(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one has a molecular weight of 131.20 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methylideneamino)-4-sulfanylbutan-2-one is sourced from PubChem (CID 89325211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).