(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one

C9H16F3NOS — CID 134600010

IUPAC(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one
SMILESCC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(7(2)14)13(3)8(4-5-15)9(10,11)12/h6,8,15H,4-5H2,1-3H3/t6-,8?/m0/s1
InChIKeyLAHVSKJQLWGDTK-UUEFVBAFSA-N
MW243.29 g/mol
LogP2.15
Rot. Bonds5

About (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one

(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one (PubChem CID 134600010) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one
PubChem CID134600010
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one
SMILESCC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(7(2)14)13(3)8(4-5-15)9(10,11)12/h6,8,15H,4-5H2,1-3H3/t6-,8?/m0/s1
InChIKeyLAHVSKJQLWGDTK-UUEFVBAFSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,4,4-trifluoro-3-[methyl-[(2S)-3-oxobutan-2-yl]amino]butyl]disulfanyl]butanamide
CID 134606802
(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid
CID 158834721
1,1,1-trifluoro-N-methyl-N-propan-2-ylpentan-2-amine
CID 163257968
(3S)-3-[methyl(propyl)amino]butan-2-one
CID 93295226
methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
N,N-dimethyl-4-sulfanyl-2-(sulfanylmethyl)butanamide
CID 23104527
ethane;(3S)-3-[methyl(propyl)amino]butan-2-one
CID 166155780
3-(methylaminomethyl)-5-sulfanylpentan-2-one
CID 134252205
ethane;3-[ethyl(methyl)amino]butan-2-one
CID 177194341
3-[(2-fluorophenyl)methyl-methylamino]butan-2-one
CID 62037501
4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
5-(dimethylamino)-3-fluoropentan-2-one
CID 139565635

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one?
The IUPAC name of (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one (CID 134600010) is (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one.
What is the SMILES notation for (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one?
The canonical SMILES for (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one is CC(=O)[C@H](C)N(C)C(CCS)C(F)(F)F.
What is the InChIKey of (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one?
The InChIKey is LAHVSKJQLWGDTK-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-6(7(2)14)13(3)8(4-5-15)9(10,11)12/h6,8,15H,4-5H2,1-3H3/t6-,8?/m0/s1.
What are the key properties of (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one?
(3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one has a molecular weight of 243.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-(1,1,1-trifluoro-4-sulfanylbutan-2-yl)amino]butan-2-one is sourced from PubChem (CID 134600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).