4-heptylsulfanylcyclohexan-1-one

C13H24OS — CID 138676567

IUPAC4-heptylsulfanylcyclohexan-1-one
SMILESCCCCCCCSC1CCC(=O)CC1
InChIInChI=1S/C13H24OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h13H,2-11H2,1H3
InChIKeyVWNRVKFSRZKCQF-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.20
Rot. Bonds7

About 4-heptylsulfanylcyclohexan-1-one

4-heptylsulfanylcyclohexan-1-one (PubChem CID 138676567) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-heptylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-heptylsulfanylcyclohexan-1-one
PubChem CID138676567
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name4-heptylsulfanylcyclohexan-1-one
SMILESCCCCCCCSC1CCC(=O)CC1
InChIInChI=1S/C13H24OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h13H,2-11H2,1H3
InChIKeyVWNRVKFSRZKCQF-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexylsulfanylcyclopentane
CID 534970
octadecylsulfanylcyclohexane
CID 19905552
nonylsulfanylcyclohexane
CID 14783593
octylsulfanylcycloheptane
CID 70441156
4-decylcyclohexan-1-one
CID 13479948
3-[3-(3-oxocyclopentyl)sulfanylpropylsulfanyl]cyclopentan-1-one
CID 86040868
cyclopentanone;heptane
CID 20975482
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
(3S)-3-dodecylsulfanylthiolane 1,1-dioxide
CID 98143387
butylsulfanylcycloheptane
CID 14970942
4-[decyl(methyl)amino]cyclohexan-1-one
CID 79120098
4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
CID 167565445

Frequently Asked Questions

What is the IUPAC name of 4-heptylsulfanylcyclohexan-1-one?
The IUPAC name of 4-heptylsulfanylcyclohexan-1-one (CID 138676567) is 4-heptylsulfanylcyclohexan-1-one.
What is the SMILES notation for 4-heptylsulfanylcyclohexan-1-one?
The canonical SMILES for 4-heptylsulfanylcyclohexan-1-one is CCCCCCCSC1CCC(=O)CC1.
What is the InChIKey of 4-heptylsulfanylcyclohexan-1-one?
The InChIKey is VWNRVKFSRZKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h13H,2-11H2,1H3.
What are the key properties of 4-heptylsulfanylcyclohexan-1-one?
4-heptylsulfanylcyclohexan-1-one has a molecular weight of 228.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanylcyclohexan-1-one is sourced from PubChem (CID 138676567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).