9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene

C17H24S3 — CID 10041959

IUPAC9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
SMILESC#CCSC1C(C)=C(C=C)CC(C)(C)C12SCCCS2
InChIInChI=1S/C17H24S3/c1-6-9-18-15-13(3)14(7-2)12-16(4,5)17(15)19-10-8-11-20-17/h1,7,15H,2,8-12H2,3-5H3
InChIKeyORHUBQBQJOFKOU-UHFFFAOYSA-N
MW324.58 g/mol
LogP5.22
Rot. Bonds3

About 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene

9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene (PubChem CID 10041959) has the molecular formula C17H24S3 and a molecular weight of 324.58 g/mol. Its IUPAC name is 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene.

Molecular Properties

Compound Name9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
PubChem CID10041959
Molecular FormulaC17H24S3
Molecular Weight324.58 g/mol
Exact Mass324.10
IUPAC Name9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
SMILESC#CCSC1C(C)=C(C=C)CC(C)(C)C12SCCCS2
InChIInChI=1S/C17H24S3/c1-6-9-18-15-13(3)14(7-2)12-16(4,5)17(15)19-10-8-11-20-17/h1,7,15H,2,8-12H2,3-5H3
InChIKeyORHUBQBQJOFKOU-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene with MolForge

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Related Compounds

(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
CID 11074932
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101990154
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 9820957
1-Ethenyl-2,5,5-trimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10036433
11-Ethenyl-10-methyl-9-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-10-ene
CID 10040247
9-Ethenyl-10-methyl-11-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-9-ene
CID 10334755
9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10426441
1-Ethenyl-5,5-dimethyl-3-prop-2-ynylsulfanylcyclohexene
CID 10442989
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 10926867
2-Prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
CID 10880564
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101098775

Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene?
The IUPAC name of 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene (CID 10041959) is 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene.
What is the SMILES notation for 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene?
The canonical SMILES for 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene is C#CCSC1C(C)=C(C=C)CC(C)(C)C12SCCCS2.
What is the InChIKey of 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene?
The InChIKey is ORHUBQBQJOFKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24S3/c1-6-9-18-15-13(3)14(7-2)12-16(4,5)17(15)19-10-8-11-20-17/h1,7,15H,2,8-12H2,3-5H3.
What are the key properties of 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene?
9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene has a molecular weight of 324.58 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene is sourced from PubChem (CID 10041959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).