1-(4-methylsulfanylcyclohexyl)ethanone

C9H16OS — CID 134374203

IUPAC1-(4-methylsulfanylcyclohexyl)ethanone
SMILESCSC1CCC(C(C)=O)CC1
InChIInChI=1S/C9H16OS/c1-7(10)8-3-5-9(11-2)6-4-8/h8-9H,3-6H2,1-2H3
InChIKeyQFZPGVPXSKBRLT-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.50
Rot. Bonds2

About 1-(4-methylsulfanylcyclohexyl)ethanone

1-(4-methylsulfanylcyclohexyl)ethanone (PubChem CID 134374203) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-(4-methylsulfanylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylcyclohexyl)ethanone
PubChem CID134374203
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-(4-methylsulfanylcyclohexyl)ethanone
SMILESCSC1CCC(C(C)=O)CC1
InChIInChI=1S/C9H16OS/c1-7(10)8-3-5-9(11-2)6-4-8/h8-9H,3-6H2,1-2H3
InChIKeyQFZPGVPXSKBRLT-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-S-[(1S,3S)-3-acetylcyclopentyl] (1S,3S)-3-methylsulfanylcyclopentane-1-carbothioate
CID 167344924
cis-S-[(1S,3S)-3-acetylcyclopentyl] (1R,3S)-3-methylsulfanylcyclopentane-1-carbothioate
CID 167344928
methylsulfanylcyclopropane
CID 12678402
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-(4-bromocyclohexyl)ethanone
CID 118688836
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
ethane;1-(4-propan-2-ylcyclohexyl)ethanone
CID 144871245
1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
1-[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexyl]ethanone
CID 142545296
S-(3-methylsulfanylpropyl) 4-acetylcyclohexane-1-carbothioate
CID 59762839
1-cyclopentylethanone;propane
CID 145026358

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylcyclohexyl)ethanone?
The IUPAC name of 1-(4-methylsulfanylcyclohexyl)ethanone (CID 134374203) is 1-(4-methylsulfanylcyclohexyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylcyclohexyl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylcyclohexyl)ethanone is CSC1CCC(C(C)=O)CC1.
What is the InChIKey of 1-(4-methylsulfanylcyclohexyl)ethanone?
The InChIKey is QFZPGVPXSKBRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(10)8-3-5-9(11-2)6-4-8/h8-9H,3-6H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylcyclohexyl)ethanone?
1-(4-methylsulfanylcyclohexyl)ethanone has a molecular weight of 172.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylcyclohexyl)ethanone is sourced from PubChem (CID 134374203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).