S-(4-methylphenyl) 2-cyclohexylethanethioate

C15H20OS — CID 11010326

IUPACS-(4-methylphenyl) 2-cyclohexylethanethioate
SMILESCc1ccc(SC(=O)CC2CCCCC2)cc1
InChIInChI=1S/C15H20OS/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
InChIKeyKPBDFBRLHPCMCI-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.58
Rot. Bonds3

About S-(4-methylphenyl) 2-cyclohexylethanethioate

S-(4-methylphenyl) 2-cyclohexylethanethioate (PubChem CID 11010326) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-cyclohexylethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-cyclohexylethanethioate
PubChem CID11010326
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC NameS-(4-methylphenyl) 2-cyclohexylethanethioate
SMILESCc1ccc(SC(=O)CC2CCCCC2)cc1
InChIInChI=1S/C15H20OS/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3
InChIKeyKPBDFBRLHPCMCI-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
S-(4-Methylphenyl) ethanethioate
CID 82629
Bis(4-acetylphenyl)sulfide
CID 520243
2-[4-(Methylsulfanyl)phenyl]propanal
CID 105439102
(5R)-5-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)cyclohex-2-en-1-one
CID 44144019
5-(4-Methylsulfanyl-phenyl)-cyclohexane-1,3-dione
CID 9991632
1-[4-(Methylsulfanyl)phenyl]propan-2-one
CID 13457708
1-[2-(Methylsulfanyl)phenyl]propan-2-one
CID 11480815
2-(4-Methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 3298824

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-cyclohexylethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-cyclohexylethanethioate (CID 11010326) is S-(4-methylphenyl) 2-cyclohexylethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-cyclohexylethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-cyclohexylethanethioate is Cc1ccc(SC(=O)CC2CCCCC2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-cyclohexylethanethioate?
The InChIKey is KPBDFBRLHPCMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3.
What are the key properties of S-(4-methylphenyl) 2-cyclohexylethanethioate?
S-(4-methylphenyl) 2-cyclohexylethanethioate has a molecular weight of 248.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-cyclohexylethanethioate is sourced from PubChem (CID 11010326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).