7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene

C19H34S — CID 70519320

IUPAC7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene
SMILESCCCCCCCCCCCCSC1=C2CCCCC21
InChIInChI=1S/C19H34S/c1-2-3-4-5-6-7-8-9-10-13-16-20-19-17-14-11-12-15-18(17)19/h17H,2-16H2,1H3
InChIKeyOZNJSMFBUMMXCK-UHFFFAOYSA-N
MW294.55 g/mol
LogP7.10
Rot. Bonds12

About 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene

7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene (PubChem CID 70519320) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene.

Molecular Properties

Compound Name7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene
PubChem CID70519320
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene
SMILESCCCCCCCCCCCCSC1=C2CCCCC21
InChIInChI=1S/C19H34S/c1-2-3-4-5-6-7-8-9-10-13-16-20-19-17-14-11-12-15-18(17)19/h17H,2-16H2,1H3
InChIKeyOZNJSMFBUMMXCK-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene?
The IUPAC name of 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene (CID 70519320) is 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene.
What is the SMILES notation for 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene?
The canonical SMILES for 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene is CCCCCCCCCCCCSC1=C2CCCCC21.
What is the InChIKey of 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene?
The InChIKey is OZNJSMFBUMMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S/c1-2-3-4-5-6-7-8-9-10-13-16-20-19-17-14-11-12-15-18(17)19/h17H,2-16H2,1H3.
What are the key properties of 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene?
7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene has a molecular weight of 294.55 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene is sourced from PubChem (CID 70519320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).