(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one

C11H15NOS — CID 135045325

IUPAC(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1nccs1
InChIInChI=1S/C11H15NOS/c1-8(2)6-10(7-9(3)13)11-12-4-5-14-11/h4-6,10H,7H2,1-3H3/t10-/m1/s1
InChIKeyZOIUDVXATFNJOO-SNVBAGLBSA-N
MW209.31 g/mol
LogP3.17
Rot. Bonds4

About (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one

(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one (PubChem CID 135045325) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one.

Molecular Properties

Compound Name(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one
PubChem CID135045325
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one
SMILESCC(=O)C[C@@H](C=C(C)C)c1nccs1
InChIInChI=1S/C11H15NOS/c1-8(2)6-10(7-9(3)13)11-12-4-5-14-11/h4-6,10H,7H2,1-3H3/t10-/m1/s1
InChIKeyZOIUDVXATFNJOO-SNVBAGLBSA-N
XLogP3.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one?
The IUPAC name of (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one (CID 135045325) is (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one.
What is the SMILES notation for (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one?
The canonical SMILES for (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one is CC(=O)C[C@@H](C=C(C)C)c1nccs1.
What is the InChIKey of (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one?
The InChIKey is ZOIUDVXATFNJOO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(2)6-10(7-9(3)13)11-12-4-5-14-11/h4-6,10H,7H2,1-3H3/t10-/m1/s1.
What are the key properties of (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one?
(4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one has a molecular weight of 209.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(1,3-thiazol-2-yl)hept-5-en-2-one is sourced from PubChem (CID 135045325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).