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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Related Compounds

(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one
CID 134938849
S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
CID 11204708
Dibutyl-[3,3-dimethyl-1-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxobutan-2-yl]sulfanium
CID 59203944
(6Z,8Z)-3-butylsulfanyl-2,2,8-trimethylundeca-6,8,10-trien-4-one
CID 89603583
4-Methyl-2-(3,3,6-trimethylnona-5,7,8-trien-2-ylsulfanylmethyl)hexa-1,5-dien-1-one
CID 124016149
(2S)-2-methyl-3-(3-methylpentan-3-yl)-2H-thiopyran
CID 130224630
(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 142057292
[(1R)-5-tert-butylcyclohexa-2,4-dien-1-yl]-ethyl-dimethyl-lambda4-sulfane
CID 142057314
S-methyl 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbothioate
CID 142971094
S-methyl 2,6,6-trimethylcyclohexa-2,4-diene-1-carbothioate
CID 142971097
4-methyl-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]sulfanylpentan-2-one
CID 152598826
S-[(Z)-2-(2,2-dimethylbutyl)-6,6-dimethyloct-2-enyl] ethanethioate
CID 155767458

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).