2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone

C13H22O3S — CID 105106449

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(C(=O)CC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O3S/c1-10-3-2-4-12(7-10)13(14)8-11-5-6-17(15,16)9-11/h10-12H,2-9H2,1H3
InChIKeyAVTXDUHSPGYCFL-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.21
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone (PubChem CID 105106449) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone
PubChem CID105106449
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone
SMILESCC1CCCC(C(=O)CC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O3S/c1-10-3-2-4-12(7-10)13(14)8-11-5-6-17(15,16)9-11/h10-12H,2-9H2,1H3
InChIKeyAVTXDUHSPGYCFL-UHFFFAOYSA-N
XLogP2.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanone
CID 115336272
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
5-ethyl-3-methylthiepane 1,1-dioxide
CID 137466910
1-(3-methylcyclohexyl)-2-(propylamino)ethanone
CID 116562801
2-(tert-butylamino)-1-(3-methylcyclohexyl)ethanone
CID 116588854
N-cyclopentyl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 3538538
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 61234404

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone (CID 105106449) is 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone is CC1CCCC(C(=O)CC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone?
The InChIKey is AVTXDUHSPGYCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-10-3-2-4-12(7-10)13(14)8-11-5-6-17(15,16)9-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone has a molecular weight of 258.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-methylcyclohexyl)ethanone is sourced from PubChem (CID 105106449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).