S-(cyclohexanecarbonyl) cyclohexanecarbothioate

C14H22O2S — CID 14527378

IUPACS-(cyclohexanecarbonyl) cyclohexanecarbothioate
SMILESO=C(SC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeySRIYYJHUAJOHIA-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.93
Rot. Bonds2

About S-(cyclohexanecarbonyl) cyclohexanecarbothioate

S-(cyclohexanecarbonyl) cyclohexanecarbothioate (PubChem CID 14527378) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is S-(cyclohexanecarbonyl) cyclohexanecarbothioate.

Molecular Properties

Compound NameS-(cyclohexanecarbonyl) cyclohexanecarbothioate
PubChem CID14527378
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC NameS-(cyclohexanecarbonyl) cyclohexanecarbothioate
SMILESO=C(SC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeySRIYYJHUAJOHIA-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclohexanecarbonyl) cyclohexanecarbothioate?
The IUPAC name of S-(cyclohexanecarbonyl) cyclohexanecarbothioate (CID 14527378) is S-(cyclohexanecarbonyl) cyclohexanecarbothioate.
What is the SMILES notation for S-(cyclohexanecarbonyl) cyclohexanecarbothioate?
The canonical SMILES for S-(cyclohexanecarbonyl) cyclohexanecarbothioate is O=C(SC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of S-(cyclohexanecarbonyl) cyclohexanecarbothioate?
The InChIKey is SRIYYJHUAJOHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2.
What are the key properties of S-(cyclohexanecarbonyl) cyclohexanecarbothioate?
S-(cyclohexanecarbonyl) cyclohexanecarbothioate has a molecular weight of 254.39 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyclohexanecarbonyl) cyclohexanecarbothioate is sourced from PubChem (CID 14527378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).