bicyclo[3.3.3]undec-1(8)-ene-3-thiol

C11H18S — CID 123905363

IUPACbicyclo[3.3.3]undec-1(8)-ene-3-thiol
SMILESSC1CC2=CCCC(CCC2)C1
InChIInChI=1S/C11H18S/c12-11-7-9-3-1-4-10(8-11)6-2-5-9/h3,10-12H,1-2,4-8H2
InChIKeyGRFYNCCHYOXYBH-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.59
Rot. Bonds

About bicyclo[3.3.3]undec-1(8)-ene-3-thiol

bicyclo[3.3.3]undec-1(8)-ene-3-thiol (PubChem CID 123905363) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is bicyclo[3.3.3]undec-1(8)-ene-3-thiol.

Molecular Properties

Compound Namebicyclo[3.3.3]undec-1(8)-ene-3-thiol
PubChem CID123905363
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Namebicyclo[3.3.3]undec-1(8)-ene-3-thiol
SMILESSC1CC2=CCCC(CCC2)C1
InChIInChI=1S/C11H18S/c12-11-7-9-3-1-4-10(8-11)6-2-5-9/h3,10-12H,1-2,4-8H2
InChIKeyGRFYNCCHYOXYBH-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,6E)-tricyclo[5.5.1.13,10]tetradec-6-ene
CID 59991567
tricyclo[9.3.1.03,8]pentadec-11-ene
CID 18736925
(1Z)-bicyclo[6.2.1]undec-1-ene
CID 149112398
3-oxabicyclo[5.3.1]undec-7-en-2-one
CID 12585706
1,2,3,3a,4,5-hexahydropentalene
CID 13058233
(1S)-bicyclo[4.4.1]undec-6-en-2-one
CID 135037878
bis(bicyclo[2.2.1]hept-1-ene);sulfane
CID 89183928
1-cyclobutylcyclobutene
CID 556361
octakis(bicyclo[2.2.1]hept-1-ene);sulfane
CID 70150829
bicyclo[2.2.1]hept-1-ene
CID 19832543
tricyclo[5.3.2.04,9]dodec-1-ene
CID 90789681
azane;bicyclo[2.2.1]hept-1-ene
CID 18468857

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.3.3]undec-1(8)-ene-3-thiol?
The IUPAC name of bicyclo[3.3.3]undec-1(8)-ene-3-thiol (CID 123905363) is bicyclo[3.3.3]undec-1(8)-ene-3-thiol.
What is the SMILES notation for bicyclo[3.3.3]undec-1(8)-ene-3-thiol?
The canonical SMILES for bicyclo[3.3.3]undec-1(8)-ene-3-thiol is SC1CC2=CCCC(CCC2)C1.
What is the InChIKey of bicyclo[3.3.3]undec-1(8)-ene-3-thiol?
The InChIKey is GRFYNCCHYOXYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c12-11-7-9-3-1-4-10(8-11)6-2-5-9/h3,10-12H,1-2,4-8H2.
What are the key properties of bicyclo[3.3.3]undec-1(8)-ene-3-thiol?
bicyclo[3.3.3]undec-1(8)-ene-3-thiol has a molecular weight of 182.33 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.3.3]undec-1(8)-ene-3-thiol is sourced from PubChem (CID 123905363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).