1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one

C13H22O3S — CID 103450590

IUPAC1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1=CCCCCC1
InChIInChI=1S/C13H22O3S/c1-2-17(15,16)11-7-10-13(14)12-8-5-3-4-6-9-12/h8H,2-7,9-11H2,1H3
InChIKeyNNSHEYTVRVFLSQ-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.66
Rot. Bonds6

About 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one

1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one (PubChem CID 103450590) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one
PubChem CID103450590
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1=CCCCCC1
InChIInChI=1S/C13H22O3S/c1-2-17(15,16)11-7-10-13(14)12-8-5-3-4-6-9-12/h8H,2-7,9-11H2,1H3
InChIKeyNNSHEYTVRVFLSQ-UHFFFAOYSA-N
XLogP2.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103450416
N-propylsulfonylcycloheptene-1-carboxamide
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1-(cyclopenten-1-yl)-5,5,5-trifluoropentan-1-one
CID 103448187
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ethyl cycloundecene-1-carboxylate
CID 154164177

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one (CID 103450590) is 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one?
The InChIKey is NNSHEYTVRVFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-2-17(15,16)11-7-10-13(14)12-8-5-3-4-6-9-12/h8H,2-7,9-11H2,1H3.
What are the key properties of 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one?
1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one has a molecular weight of 258.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 103450590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).