1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one

C11H18OS — CID 54255501

IUPAC1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one
SMILESCSC(C)CC(=O)C1=CCCCC1
InChIInChI=1S/C11H18OS/c1-9(13-2)8-11(12)10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3
InChIKeyQZTKXDOGOLYCAB-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.20
Rot. Bonds4

About 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one

1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one (PubChem CID 54255501) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one
PubChem CID54255501
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one
SMILESCSC(C)CC(=O)C1=CCCCC1
InChIInChI=1S/C11H18OS/c1-9(13-2)8-11(12)10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3
InChIKeyQZTKXDOGOLYCAB-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one?
The IUPAC name of 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one (CID 54255501) is 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one is CSC(C)CC(=O)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one?
The InChIKey is QZTKXDOGOLYCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-9(13-2)8-11(12)10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one?
1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one has a molecular weight of 198.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-methylsulfanylbutan-1-one is sourced from PubChem (CID 54255501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).