1-cycloheptyl-5-ethylsulfonylpentan-2-one

C14H26O3S — CID 114974504

IUPAC1-cycloheptyl-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)CC1CCCCCC1
InChIInChI=1S/C14H26O3S/c1-2-18(16,17)11-7-10-14(15)12-13-8-5-3-4-6-9-13/h13H,2-12H2,1H3
InChIKeyGDFJLGKBWIELTI-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.13
Rot. Bonds7

About 1-cycloheptyl-5-ethylsulfonylpentan-2-one

1-cycloheptyl-5-ethylsulfonylpentan-2-one (PubChem CID 114974504) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-cycloheptyl-5-ethylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-cycloheptyl-5-ethylsulfonylpentan-2-one
PubChem CID114974504
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-cycloheptyl-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)CC1CCCCCC1
InChIInChI=1S/C14H26O3S/c1-2-18(16,17)11-7-10-14(15)12-13-8-5-3-4-6-9-13/h13H,2-12H2,1H3
InChIKeyGDFJLGKBWIELTI-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-cyclohexylnonan-2-one
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1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
8-amino-1-cyclohexyloctan-2-one
CID 116551525
1-cyclohexyl-9-methyldecan-2-one
CID 57253495
1-cyclohexyl-6-methylsulfonylhexan-3-one
CID 114965014
1-cyclohexyl-3-methylsulfonylpropan-2-one
CID 115601525
8-amino-1-cyclopentyloctan-2-one
CID 116551528
1-cyclohexyl-5-methylhex-5-en-2-one
CID 58107373
1-(cyclopropylamino)-5-ethylsulfonylpentan-2-one
CID 116555126
1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one
CID 70050399

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-5-ethylsulfonylpentan-2-one?
The IUPAC name of 1-cycloheptyl-5-ethylsulfonylpentan-2-one (CID 114974504) is 1-cycloheptyl-5-ethylsulfonylpentan-2-one.
What is the SMILES notation for 1-cycloheptyl-5-ethylsulfonylpentan-2-one?
The canonical SMILES for 1-cycloheptyl-5-ethylsulfonylpentan-2-one is CCS(=O)(=O)CCCC(=O)CC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-5-ethylsulfonylpentan-2-one?
The InChIKey is GDFJLGKBWIELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-2-18(16,17)11-7-10-14(15)12-13-8-5-3-4-6-9-13/h13H,2-12H2,1H3.
What are the key properties of 1-cycloheptyl-5-ethylsulfonylpentan-2-one?
1-cycloheptyl-5-ethylsulfonylpentan-2-one has a molecular weight of 274.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-5-ethylsulfonylpentan-2-one is sourced from PubChem (CID 114974504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).