2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene

C14H24S2 — CID 143716556

IUPAC2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCC1CCCCCCCCC2=C1SCCS2
InChIInChI=1S/C14H24S2/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13/h12H,2-11H2,1H3
InChIKeyMCSSIYPEUDXDOG-UHFFFAOYSA-N
MW256.48 g/mol
LogP5.45
Rot. Bonds

About 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene

2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene (PubChem CID 143716556) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene.

Molecular Properties

Compound Name2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene
PubChem CID143716556
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Name2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCC1CCCCCCCCC2=C1SCCS2
InChIInChI=1S/C14H24S2/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13/h12H,2-11H2,1H3
InChIKeyMCSSIYPEUDXDOG-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene?
The IUPAC name of 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene (CID 143716556) is 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene.
What is the SMILES notation for 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene?
The canonical SMILES for 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene is CC1CCCCCCCCC2=C1SCCS2.
What is the InChIKey of 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene?
The InChIKey is MCSSIYPEUDXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13/h12H,2-11H2,1H3.
What are the key properties of 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene?
2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene has a molecular weight of 256.48 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene is sourced from PubChem (CID 143716556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).