3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one

C17H30O2S — CID 170568152

IUPAC3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCOCC(C)SC(C)CC(=O)C1CCC(C)(C)C=C1C
InChIInChI=1S/C17H30O2S/c1-12-10-17(4,5)8-7-15(12)16(18)9-13(2)20-14(3)11-19-6/h10,13-15H,7-9,11H2,1-6H3
InChIKeyBNMNJRNOULMJBR-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.48
Rot. Bonds7

About 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one

3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 170568152) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID170568152
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Name3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCOCC(C)SC(C)CC(=O)C1CCC(C)(C)C=C1C
InChIInChI=1S/C17H30O2S/c1-12-10-17(4,5)8-7-15(12)16(18)9-13(2)20-14(3)11-19-6/h10,13-15H,7-9,11H2,1-6H3
InChIKeyBNMNJRNOULMJBR-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.48
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 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 170568152) is 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one is COCC(C)SC(C)CC(=O)C1CCC(C)(C)C=C1C.
What is the InChIKey of 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is BNMNJRNOULMJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S/c1-12-10-17(4,5)8-7-15(12)16(18)9-13(2)20-14(3)11-19-6/h10,13-15H,7-9,11H2,1-6H3.
What are the key properties of 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 298.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-ylsulfanyl)-1-(2,4,4-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 170568152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).