1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one

C12H22O3S — CID 63192568

IUPAC1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
SMILESCC1CCC(C(=O)CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H22O3S/c1-10-5-7-11(8-6-10)12(13)4-3-9-16(2,14)15/h10-11H,3-9H2,1-2H3
InChIKeyYHBDNPMGPOJLDY-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one

1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one (PubChem CID 63192568) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
PubChem CID63192568
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
SMILESCC1CCC(C(=O)CCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H22O3S/c1-10-5-7-11(8-6-10)12(13)4-3-9-16(2,14)15/h10-11H,3-9H2,1-2H3
InChIKeyYHBDNPMGPOJLDY-UHFFFAOYSA-N
XLogP2.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
1-(4-methylcyclohexyl)pentan-1-one
CID 62621945
1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
CID 116583656
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
CID 112680687
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
1-cyclopropyl-4-propan-2-ylsulfonylbutan-1-one
CID 106727073
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-(4-methylcyclohexyl)-4-thiophen-2-ylbutan-1-one
CID 105104895
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one (CID 63192568) is 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one is CC1CCC(C(=O)CCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one?
The InChIKey is YHBDNPMGPOJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10-5-7-11(8-6-10)12(13)4-3-9-16(2,14)15/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one?
1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one has a molecular weight of 246.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 63192568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).