S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate

C12H18O2S2 — CID 101107002

IUPACS-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate
SMILESCC(=O)S/C=C(\SC(C)=O)C1CCCCC1
InChIInChI=1S/C12H18O2S2/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3/b12-8-
InChIKeyWHCRGMFLBSPZOU-WQLSENKSSA-N
MW258.41 g/mol
LogP3.97
Rot. Bonds3

About S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate

S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate (PubChem CID 101107002) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate.

Molecular Properties

Compound NameS-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate
PubChem CID101107002
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC NameS-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate
SMILESCC(=O)S/C=C(\SC(C)=O)C1CCCCC1
InChIInChI=1S/C12H18O2S2/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3/b12-8-
InChIKeyWHCRGMFLBSPZOU-WQLSENKSSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Se-[(Z)-1-butylsulfanyl-2-cyclohexylethenyl] ethaneselenoate
CID 134923100
Se-[(E)-2-cyclohexyl-1-(2-methylpropylsulfanyl)ethenyl] ethaneselenoate
CID 134923313
S-(cyclohexylmethyl) pent-4-enethioate
CID 10443178
S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate
CID 71663483
S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate
CID 101107003

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate?
The IUPAC name of S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate (CID 101107002) is S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate.
What is the SMILES notation for S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate?
The canonical SMILES for S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate is CC(=O)S/C=C(\SC(C)=O)C1CCCCC1.
What is the InChIKey of S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate?
The InChIKey is WHCRGMFLBSPZOU-WQLSENKSSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h8,11H,3-7H2,1-2H3/b12-8-.
What are the key properties of S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate?
S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate has a molecular weight of 258.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate is sourced from PubChem (CID 101107002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).