(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one

C8H12N2OS — CID 58904361

IUPAC(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one
SMILESCN[C@@H](Cc1cscn1)C(C)=O
InChIInChI=1S/C8H12N2OS/c1-6(11)8(9-2)3-7-4-12-5-10-7/h4-5,8-9H,3H2,1-2H3/t8-/m0/s1
InChIKeyRBNXPLQYJVPXAF-QMMMGPOBSA-N
MW184.26 g/mol
LogP0.86
Rot. Bonds4

About (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one

(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one (PubChem CID 58904361) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one
PubChem CID58904361
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one
SMILESCN[C@@H](Cc1cscn1)C(C)=O
InChIInChI=1S/C8H12N2OS/c1-6(11)8(9-2)3-7-4-12-5-10-7/h4-5,8-9H,3H2,1-2H3/t8-/m0/s1
InChIKeyRBNXPLQYJVPXAF-QMMMGPOBSA-N
XLogP0.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one?
The IUPAC name of (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one (CID 58904361) is (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one is CN[C@@H](Cc1cscn1)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one?
The InChIKey is RBNXPLQYJVPXAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6(11)8(9-2)3-7-4-12-5-10-7/h4-5,8-9H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one?
(3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one has a molecular weight of 184.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-(1,3-thiazol-4-yl)butan-2-one is sourced from PubChem (CID 58904361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).