7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene

C11H18S2 — CID 12616889

IUPAC7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CC(C)(C)C1)SCCS2
InChIInChI=1S/C11H18S2/c1-9-6-10(2,3)8-11(7-9)12-4-5-13-11/h7H,4-6,8H2,1-3H3
InChIKeyWVOLUMYWDZIRAX-UHFFFAOYSA-N
MW214.40 g/mol
LogP3.93
Rot. Bonds

About 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene

7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 12616889) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID12616889
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CC(C)(C)C1)SCCS2
InChIInChI=1S/C11H18S2/c1-9-6-10(2,3)8-11(7-9)12-4-5-13-11/h7H,4-6,8H2,1-3H3
InChIKeyWVOLUMYWDZIRAX-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene (CID 12616889) is 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene is CC1=CC2(CC(C)(C)C1)SCCS2.
What is the InChIKey of 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is WVOLUMYWDZIRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-9-6-10(2,3)8-11(7-9)12-4-5-13-11/h7H,4-6,8H2,1-3H3.
What are the key properties of 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene?
7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 214.40 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 12616889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).