2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone

C13H22OS — CID 106651877

IUPAC2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone
SMILESCC(C)(C)SCC(=O)C1=CCCCCC1
InChIInChI=1S/C13H22OS/c1-13(2,3)15-10-12(14)11-8-6-4-5-7-9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyHUHXZGVOQKOFRW-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.98
Rot. Bonds3

About 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone

2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone (PubChem CID 106651877) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone
PubChem CID106651877
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone
SMILESCC(C)(C)SCC(=O)C1=CCCCCC1
InChIInChI=1S/C13H22OS/c1-13(2,3)15-10-12(14)11-8-6-4-5-7-9-11/h8H,4-7,9-10H2,1-3H3
InChIKeyHUHXZGVOQKOFRW-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-1-(cycloocten-1-yl)ethanone
CID 106651882
3-amino-1-(cyclohexen-1-yl)-3-methylbutan-1-one
CID 106655429
2-(4-tert-butylphenyl)-1-(cyclohepten-1-yl)ethanone
CID 103450386
1-(cyclohepten-1-yl)-4-methoxy-4-methylpentan-1-one
CID 103450416
1-(cyclohepten-1-yl)-2-phenylsulfanylethanone
CID 106651892
1-(cyclohepten-1-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 106655601
2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
CID 106651942
3-amino-1-(cyclohepten-1-yl)propan-1-one
CID 106655124
1-(cycloocten-1-yl)-2-ethoxyethanone
CID 106651939
1-[(1E)-cycloocten-1-yl]-2-(4-methylphenyl)ethanone
CID 106651792
1-(cyclohexen-1-yl)-2,2,3,3-tetramethylbutan-1-one
CID 130677283
1-(cyclohexen-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106651945

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone (CID 106651877) is 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone is CC(C)(C)SCC(=O)C1=CCCCCC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone?
The InChIKey is HUHXZGVOQKOFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-13(2,3)15-10-12(14)11-8-6-4-5-7-9-11/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone?
2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone has a molecular weight of 226.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(cyclohepten-1-yl)ethanone is sourced from PubChem (CID 106651877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).