S-phenyl cyclohexanecarbothioate

C13H16OS — CID 10900146

IUPACS-phenyl cyclohexanecarbothioate
SMILESO=C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C13H16OS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyYDDAIPNDFFZIAR-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.89
Rot. Bonds2

About S-phenyl cyclohexanecarbothioate

S-phenyl cyclohexanecarbothioate (PubChem CID 10900146) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-phenyl cyclohexanecarbothioate.

Molecular Properties

Compound NameS-phenyl cyclohexanecarbothioate
PubChem CID10900146
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-phenyl cyclohexanecarbothioate
SMILESO=C(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C13H16OS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyYDDAIPNDFFZIAR-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl cyclohexanecarbothioate?
The IUPAC name of S-phenyl cyclohexanecarbothioate (CID 10900146) is S-phenyl cyclohexanecarbothioate.
What is the SMILES notation for S-phenyl cyclohexanecarbothioate?
The canonical SMILES for S-phenyl cyclohexanecarbothioate is O=C(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of S-phenyl cyclohexanecarbothioate?
The InChIKey is YDDAIPNDFFZIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of S-phenyl cyclohexanecarbothioate?
S-phenyl cyclohexanecarbothioate has a molecular weight of 220.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl cyclohexanecarbothioate is sourced from PubChem (CID 10900146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).