O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate

C12H18O2S — CID 90476651

IUPACO-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate
SMILESCC(=S)OCC(C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O2S/c1-8-4-5-11(6-12(8)13)9(2)7-14-10(3)15/h4,9,11H,5-7H2,1-3H3/t9?,11-/m0/s1
InChIKeyYNTLRQDJSRROII-UMJHXOGRSA-N
MW226.34 g/mol
LogP2.91
Rot. Bonds3

About O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate

O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate (PubChem CID 90476651) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate.

Molecular Properties

Compound NameO-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate
PubChem CID90476651
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC NameO-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate
SMILESCC(=S)OCC(C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O2S/c1-8-4-5-11(6-12(8)13)9(2)7-14-10(3)15/h4,9,11H,5-7H2,1-3H3/t9?,11-/m0/s1
InChIKeyYNTLRQDJSRROII-UMJHXOGRSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate with MolForge

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Related Compounds

S-[1-methyl-1-(4-methyl-5-oxo-3-cyclohexen-1-yl)ethyl] ethanethioate
CID 44149557
3-Ethoxy-6-(2-methylpropyl)cyclohex-2-en-1-one
CID 10241790
5-(2-Fluoro-1-methoxypropan-2-yl)-2-methylcyclohex-2-en-1-one
CID 10058622
S-(2-(4-Methyl-5-oxo-3-cyclohexen-1-yl)propyl) ethanethioate
CID 44145537
Carvotanacetone, 8-acetoxy
CID 91749975
5-Methyl-6-(2-methylprop-2-enyl)-3-propan-2-yloxycyclohex-2-en-1-one
CID 20469333
2-(Oxan-4-yl)cyclohex-2-en-1-one
CID 89428646
3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
CID 46218233
(3aR,4S,7aR)-6-ethyl-4-methyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
CID 101347442
3-Ethyl-1-(oxan-4-yl)pent-3-en-2-one
CID 103447473
2,5-Dimethyl-3-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
CID 177425580

Frequently Asked Questions

What is the IUPAC name of O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate?
The IUPAC name of O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate (CID 90476651) is O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate.
What is the SMILES notation for O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate?
The canonical SMILES for O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate is CC(=S)OCC(C)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate?
The InChIKey is YNTLRQDJSRROII-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H18O2S/c1-8-4-5-11(6-12(8)13)9(2)7-14-10(3)15/h4,9,11H,5-7H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate?
O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate has a molecular weight of 226.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl] ethanethioate is sourced from PubChem (CID 90476651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).