S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate

C13H18OS — CID 11816920

IUPACS-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate
SMILESC=CC(=C)C(SC(C)=O)C1CC=CCC1
InChIInChI=1S/C13H18OS/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-6,12-13H,1-2,7-9H2,3H3
InChIKeyVRIRQSPYCQXILO-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.73
Rot. Bonds4

About S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate

S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate (PubChem CID 11816920) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate.

Molecular Properties

Compound NameS-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate
PubChem CID11816920
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC NameS-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate
SMILESC=CC(=C)C(SC(C)=O)C1CC=CCC1
InChIInChI=1S/C13H18OS/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-6,12-13H,1-2,7-9H2,3H3
InChIKeyVRIRQSPYCQXILO-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate?
The IUPAC name of S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate (CID 11816920) is S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate.
What is the SMILES notation for S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate?
The canonical SMILES for S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate is C=CC(=C)C(SC(C)=O)C1CC=CCC1.
What is the InChIKey of S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate?
The InChIKey is VRIRQSPYCQXILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-4-10(2)13(15-11(3)14)12-8-6-5-7-9-12/h4-6,12-13H,1-2,7-9H2,3H3.
What are the key properties of S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate?
S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate has a molecular weight of 222.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate is sourced from PubChem (CID 11816920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).