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

C9H14S2 — CID 11194768

IUPAC7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CCC1)SCCS2
InChIInChI=1S/C9H14S2/c1-8-3-2-4-9(7-8)10-5-6-11-9/h7H,2-6H2,1H3
InChIKeyXNXNJLLCVLKJEV-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.29
Rot. Bonds

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

7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 11194768) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID11194768
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCC1=CC2(CCC1)SCCS2
InChIInChI=1S/C9H14S2/c1-8-3-2-4-9(7-8)10-5-6-11-9/h7H,2-6H2,1H3
InChIKeyXNXNJLLCVLKJEV-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.29
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-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (CID 11194768) is 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is CC1=CC2(CCC1)SCCS2.
What is the InChIKey of 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is XNXNJLLCVLKJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-8-3-2-4-9(7-8)10-5-6-11-9/h7H,2-6H2,1H3.
What are the key properties of 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
7-methyl-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 186.34 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 11194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).