S-(cyclohexylmethyl) pent-4-enethioate

C12H20OS — CID 10443178

IUPACS-(cyclohexylmethyl) pent-4-enethioate
SMILESC=CCCC(=O)SCC1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h2,11H,1,3-10H2
InChIKeyCCKVJOLXTKGBED-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.79
Rot. Bonds5

About S-(cyclohexylmethyl) pent-4-enethioate

S-(cyclohexylmethyl) pent-4-enethioate (PubChem CID 10443178) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is S-(cyclohexylmethyl) pent-4-enethioate.

Molecular Properties

Compound NameS-(cyclohexylmethyl) pent-4-enethioate
PubChem CID10443178
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC NameS-(cyclohexylmethyl) pent-4-enethioate
SMILESC=CCCC(=O)SCC1CCCCC1
InChIInChI=1S/C12H20OS/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h2,11H,1,3-10H2
InChIKeyCCKVJOLXTKGBED-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(cyclohexylmethyl) pent-4-enethioate?
The IUPAC name of S-(cyclohexylmethyl) pent-4-enethioate (CID 10443178) is S-(cyclohexylmethyl) pent-4-enethioate.
What is the SMILES notation for S-(cyclohexylmethyl) pent-4-enethioate?
The canonical SMILES for S-(cyclohexylmethyl) pent-4-enethioate is C=CCCC(=O)SCC1CCCCC1.
What is the InChIKey of S-(cyclohexylmethyl) pent-4-enethioate?
The InChIKey is CCKVJOLXTKGBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h2,11H,1,3-10H2.
What are the key properties of S-(cyclohexylmethyl) pent-4-enethioate?
S-(cyclohexylmethyl) pent-4-enethioate has a molecular weight of 212.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(cyclohexylmethyl) pent-4-enethioate is sourced from PubChem (CID 10443178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).