3-(2-methylbutylsulfanyl)cyclohexan-1-one

C11H20OS — CID 107752714

IUPAC3-(2-methylbutylsulfanyl)cyclohexan-1-one
SMILESCCC(C)CSC1CCCC(=O)C1
InChIInChI=1S/C11H20OS/c1-3-9(2)8-13-11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyIPUBQOQNPQWUJW-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.28
Rot. Bonds4

About 3-(2-methylbutylsulfanyl)cyclohexan-1-one

3-(2-methylbutylsulfanyl)cyclohexan-1-one (PubChem CID 107752714) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-(2-methylbutylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methylbutylsulfanyl)cyclohexan-1-one
PubChem CID107752714
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-(2-methylbutylsulfanyl)cyclohexan-1-one
SMILESCCC(C)CSC1CCCC(=O)C1
InChIInChI=1S/C11H20OS/c1-3-9(2)8-13-11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3
InChIKeyIPUBQOQNPQWUJW-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropylsulfanyl)cyclohexan-1-one
CID 64715453
3-ethylsulfanylcyclohexan-1-one
CID 11815998
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one
CID 107771490
3-(2-methylbutylsulfonyl)cyclohexan-1-one
CID 107767788
(3-oxocyclohexyl) N,N-diethylcarbamodithioate
CID 11586818
1-(2-methylbutylsulfanyl)-3-propylcyclohexane
CID 137410495
3-butan-2-ylsulfonylcyclohexan-1-one
CID 64722021
3-(2-methylbutylsulfanyl)pyrrolidine
CID 107754752
3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one
CID 86040868
3-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one
CID 66136391
methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 107756037

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-(2-methylbutylsulfanyl)cyclohexan-1-one (CID 107752714) is 3-(2-methylbutylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methylbutylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methylbutylsulfanyl)cyclohexan-1-one is CCC(C)CSC1CCCC(=O)C1.
What is the InChIKey of 3-(2-methylbutylsulfanyl)cyclohexan-1-one?
The InChIKey is IPUBQOQNPQWUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-9(2)8-13-11-6-4-5-10(12)7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-(2-methylbutylsulfanyl)cyclohexan-1-one?
3-(2-methylbutylsulfanyl)cyclohexan-1-one has a molecular weight of 200.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 107752714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).