3-ethylsulfanylcyclohexan-1-one

C8H14OS — CID 11815998

IUPAC3-ethylsulfanylcyclohexan-1-one
SMILESCCSC1CCCC(=O)C1
InChIInChI=1S/C8H14OS/c1-2-10-8-5-3-4-7(9)6-8/h8H,2-6H2,1H3
InChIKeyGCFWQXZRXGPXPD-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.25
Rot. Bonds2

About 3-ethylsulfanylcyclohexan-1-one

3-ethylsulfanylcyclohexan-1-one (PubChem CID 11815998) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-ethylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-ethylsulfanylcyclohexan-1-one
PubChem CID11815998
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-ethylsulfanylcyclohexan-1-one
SMILESCCSC1CCCC(=O)C1
InChIInChI=1S/C8H14OS/c1-2-10-8-5-3-4-7(9)6-8/h8H,2-6H2,1H3
InChIKeyGCFWQXZRXGPXPD-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylcyclohexan-1-one?
The IUPAC name of 3-ethylsulfanylcyclohexan-1-one (CID 11815998) is 3-ethylsulfanylcyclohexan-1-one.
What is the SMILES notation for 3-ethylsulfanylcyclohexan-1-one?
The canonical SMILES for 3-ethylsulfanylcyclohexan-1-one is CCSC1CCCC(=O)C1.
What is the InChIKey of 3-ethylsulfanylcyclohexan-1-one?
The InChIKey is GCFWQXZRXGPXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-10-8-5-3-4-7(9)6-8/h8H,2-6H2,1H3.
What are the key properties of 3-ethylsulfanylcyclohexan-1-one?
3-ethylsulfanylcyclohexan-1-one has a molecular weight of 158.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylcyclohexan-1-one is sourced from PubChem (CID 11815998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).