2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene

C20H36S — CID 71088999

IUPAC2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCCCC1CCCCCCCC(CCC)C2=C1CCCS2
InChIInChI=1S/C20H36S/c1-3-11-17-13-8-6-5-7-9-14-18(12-4-2)20-19(17)15-10-16-21-20/h17-18H,3-16H2,1-2H3
InChIKeyZVIJUIWTFAPLRO-UHFFFAOYSA-N
MW308.58 g/mol
LogP7.34
Rot. Bonds4

About 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene

2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene (PubChem CID 71088999) has the molecular formula C20H36S and a molecular weight of 308.58 g/mol. Its IUPAC name is 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene.

Molecular Properties

Compound Name2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene
PubChem CID71088999
Molecular FormulaC20H36S
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCCCC1CCCCCCCC(CCC)C2=C1CCCS2
InChIInChI=1S/C20H36S/c1-3-11-17-13-8-6-5-7-9-14-18(12-4-2)20-19(17)15-10-16-21-20/h17-18H,3-16H2,1-2H3
InChIKeyZVIJUIWTFAPLRO-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene?
The IUPAC name of 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene (CID 71088999) is 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene.
What is the SMILES notation for 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene?
The canonical SMILES for 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene is CCCC1CCCCCCCC(CCC)C2=C1CCCS2.
What is the InChIKey of 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene?
The InChIKey is ZVIJUIWTFAPLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-3-11-17-13-8-6-5-7-9-14-18(12-4-2)20-19(17)15-10-16-21-20/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene?
2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene has a molecular weight of 308.58 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene is sourced from PubChem (CID 71088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).