4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one

C15H18O2S — CID 116920293

IUPAC4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
SMILESCCSc1ccc(C(=O)C2CCC(=O)CC2)cc1
InChIInChI=1S/C15H18O2S/c1-2-18-14-9-5-12(6-10-14)15(17)11-3-7-13(16)8-4-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyPTTQNALSMJDEEW-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one

4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one (PubChem CID 116920293) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
PubChem CID116920293
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
SMILESCCSc1ccc(C(=O)C2CCC(=O)CC2)cc1
InChIInChI=1S/C15H18O2S/c1-2-18-14-9-5-12(6-10-14)15(17)11-3-7-13(16)8-4-11/h5-6,9-11H,2-4,7-8H2,1H3
InChIKeyPTTQNALSMJDEEW-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one?
The IUPAC name of 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one (CID 116920293) is 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one?
The canonical SMILES for 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one is CCSc1ccc(C(=O)C2CCC(=O)CC2)cc1.
What is the InChIKey of 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one?
The InChIKey is PTTQNALSMJDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-18-14-9-5-12(6-10-14)15(17)11-3-7-13(16)8-4-11/h5-6,9-11H,2-4,7-8H2,1H3.
What are the key properties of 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one?
4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one has a molecular weight of 262.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one is sourced from PubChem (CID 116920293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).