(3S)-3-(methylamino)-5-sulfanylpentan-2-one

C6H13NOS — CID 88948174

IUPAC(3S)-3-(methylamino)-5-sulfanylpentan-2-one
SMILESCN[C@@H](CCS)C(C)=O
InChIInChI=1S/C6H13NOS/c1-5(8)6(7-2)3-4-9/h6-7,9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyZFJUFLJEYXMKFV-LURJTMIESA-N
MW147.24 g/mol
LogP0.48
Rot. Bonds4

About (3S)-3-(methylamino)-5-sulfanylpentan-2-one

(3S)-3-(methylamino)-5-sulfanylpentan-2-one (PubChem CID 88948174) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is (3S)-3-(methylamino)-5-sulfanylpentan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-5-sulfanylpentan-2-one
PubChem CID88948174
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name(3S)-3-(methylamino)-5-sulfanylpentan-2-one
SMILESCN[C@@H](CCS)C(C)=O
InChIInChI=1S/C6H13NOS/c1-5(8)6(7-2)3-4-9/h6-7,9H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyZFJUFLJEYXMKFV-LURJTMIESA-N
XLogP0.48
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.48
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

N-(4-oxo-1-sulfanylpentan-3-yl)acetamide
CID 59749671
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(3R)-6-amino-6-hydroxy-3-(methylamino)hexan-2-one
CID 167006096
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
methyl-[3-(methylamino)-4-oxopentyl]-oxophosphanium
CID 159074240
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
CID 171042672
CID 171042672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-5-sulfanylpentan-2-one?
The IUPAC name of (3S)-3-(methylamino)-5-sulfanylpentan-2-one (CID 88948174) is (3S)-3-(methylamino)-5-sulfanylpentan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-5-sulfanylpentan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-5-sulfanylpentan-2-one is CN[C@@H](CCS)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)-5-sulfanylpentan-2-one?
The InChIKey is ZFJUFLJEYXMKFV-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NOS/c1-5(8)6(7-2)3-4-9/h6-7,9H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-5-sulfanylpentan-2-one?
(3S)-3-(methylamino)-5-sulfanylpentan-2-one has a molecular weight of 147.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-5-sulfanylpentan-2-one is sourced from PubChem (CID 88948174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).