S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate

C12H18OS — CID 10465729

IUPACS-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate
SMILESC=CC1=CC(SC(C)=O)CC(C)(C)C1
InChIInChI=1S/C12H18OS/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3
InChIKeyRFAVRFXSFZBODY-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.57
Rot. Bonds2

About S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate

S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate (PubChem CID 10465729) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate
PubChem CID10465729
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC NameS-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate
SMILESC=CC1=CC(SC(C)=O)CC(C)(C)C1
InChIInChI=1S/C12H18OS/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3
InChIKeyRFAVRFXSFZBODY-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.57
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-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate?
The IUPAC name of S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate (CID 10465729) is S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate.
What is the SMILES notation for S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate?
The canonical SMILES for S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate is C=CC1=CC(SC(C)=O)CC(C)(C)C1.
What is the InChIKey of S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate?
The InChIKey is RFAVRFXSFZBODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-10-6-11(14-9(2)13)8-12(3,4)7-10/h5-6,11H,1,7-8H2,2-4H3.
What are the key properties of S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate?
S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate has a molecular weight of 210.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate is sourced from PubChem (CID 10465729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).