4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

C14H18S — CID 90985144

IUPAC4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESCC=C(C)c1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C14H18S/c1-3-9(2)13-8-12-10-4-6-11(7-5-10)14(12)15-13/h3,8,10-11H,4-7H2,1-2H3
InChIKeyIXTWORHOICAQMQ-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.93
Rot. Bonds1

About 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (PubChem CID 90985144) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
PubChem CID90985144
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESCC=C(C)c1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C14H18S/c1-3-9(2)13-8-12-10-4-6-11(7-5-10)14(12)15-13/h3,8,10-11H,4-7H2,1-2H3
InChIKeyIXTWORHOICAQMQ-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The IUPAC name of 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (CID 90985144) is 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The canonical SMILES for 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is CC=C(C)c1cc2c(s1)C1CCC2CC1.
What is the InChIKey of 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The InChIKey is IXTWORHOICAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-3-9(2)13-8-12-10-4-6-11(7-5-10)14(12)15-13/h3,8,10-11H,4-7H2,1-2H3.
What are the key properties of 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene has a molecular weight of 218.37 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-en-2-yl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 90985144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).