(3R)-3-amino-4-sulfanylbutan-2-one;methane

C5H13NOS — CID 160825697

IUPAC(3R)-3-amino-4-sulfanylbutan-2-one;methane
SMILESC.CC(=O)[C@@H](N)CS
InChIInChI=1S/C4H9NOS.CH4/c1-3(6)4(5)2-7;/h4,7H,2,5H2,1H3;1H4/t4-;/m0./s1
InChIKeySGCZRMVQLRXXFD-WCCKRBBISA-N
MW135.23 g/mol
LogP0.47
Rot. Bonds2

About (3R)-3-amino-4-sulfanylbutan-2-one;methane

(3R)-3-amino-4-sulfanylbutan-2-one;methane (PubChem CID 160825697) has the molecular formula C5H13NOS and a molecular weight of 135.23 g/mol. Its IUPAC name is (3R)-3-amino-4-sulfanylbutan-2-one;methane.

Molecular Properties

Compound Name(3R)-3-amino-4-sulfanylbutan-2-one;methane
PubChem CID160825697
Molecular FormulaC5H13NOS
Molecular Weight135.23 g/mol
Exact Mass135.07
IUPAC Name(3R)-3-amino-4-sulfanylbutan-2-one;methane
SMILESC.CC(=O)[C@@H](N)CS
InChIInChI=1S/C4H9NOS.CH4/c1-3(6)4(5)2-7;/h4,7H,2,5H2,1H3;1H4/t4-;/m0./s1
InChIKeySGCZRMVQLRXXFD-WCCKRBBISA-N
XLogP0.47
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
CID 160601879
(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
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
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;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-sulfanylbutan-2-one;methane?
The IUPAC name of (3R)-3-amino-4-sulfanylbutan-2-one;methane (CID 160825697) is (3R)-3-amino-4-sulfanylbutan-2-one;methane.
What is the SMILES notation for (3R)-3-amino-4-sulfanylbutan-2-one;methane?
The canonical SMILES for (3R)-3-amino-4-sulfanylbutan-2-one;methane is C.CC(=O)[C@@H](N)CS.
What is the InChIKey of (3R)-3-amino-4-sulfanylbutan-2-one;methane?
The InChIKey is SGCZRMVQLRXXFD-WCCKRBBISA-N. The full InChI is InChI=1S/C4H9NOS.CH4/c1-3(6)4(5)2-7;/h4,7H,2,5H2,1H3;1H4/t4-;/m0./s1.
What are the key properties of (3R)-3-amino-4-sulfanylbutan-2-one;methane?
(3R)-3-amino-4-sulfanylbutan-2-one;methane has a molecular weight of 135.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-sulfanylbutan-2-one;methane is sourced from PubChem (CID 160825697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).