S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate

C18H30O2S2 — CID 101107003

IUPACS-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)S/C=C(\SC(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H30O2S2/c1-17(2,3)15(19)21-12-14(13-10-8-7-9-11-13)22-16(20)18(4,5)6/h12-13H,7-11H2,1-6H3/b14-12-
InChIKeyXRZDEVATPHHFSN-OWBHPGMISA-N
MW342.57 g/mol
LogP6.02
Rot. Bonds3

About S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate

S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate (PubChem CID 101107003) has the molecular formula C18H30O2S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate
PubChem CID101107003
Molecular FormulaC18H30O2S2
Molecular Weight342.57 g/mol
Exact Mass342.17
IUPAC NameS-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)S/C=C(\SC(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H30O2S2/c1-17(2,3)15(19)21-12-14(13-10-8-7-9-11-13)22-16(20)18(4,5)6/h12-13H,7-11H2,1-6H3/b14-12-
InChIKeyXRZDEVATPHHFSN-OWBHPGMISA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.02
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

S-[(Z)-2-acetylsulfanyl-2-cyclohexylethenyl] ethanethioate
CID 101107002

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate (CID 101107003) is S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)S/C=C(\SC(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate?
The InChIKey is XRZDEVATPHHFSN-OWBHPGMISA-N. The full InChI is InChI=1S/C18H30O2S2/c1-17(2,3)15(19)21-12-14(13-10-8-7-9-11-13)22-16(20)18(4,5)6/h12-13H,7-11H2,1-6H3/b14-12-.
What are the key properties of S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate?
S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate has a molecular weight of 342.57 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-2-cyclohexyl-2-(2,2-dimethylpropanoylsulfanyl)ethenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 101107003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).