13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene

C15H20S — CID 134372585

IUPAC13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene
SMILESCC1CCC2C(C=C=CCC3CC=CC32)S1
InChIInChI=1S/C15H20S/c1-11-9-10-14-13-7-4-6-12(13)5-2-3-8-15(14)16-11/h2,4,7-8,11-15H,5-6,9-10H2,1H3
InChIKeyIUXXZQPTVVNASF-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.19
Rot. Bonds

About 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene

13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene (PubChem CID 134372585) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene.

Molecular Properties

Compound Name13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene
PubChem CID134372585
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene
SMILESCC1CCC2C(C=C=CCC3CC=CC32)S1
InChIInChI=1S/C15H20S/c1-11-9-10-14-13-7-4-6-12(13)5-2-3-8-15(14)16-11/h2,4,7-8,11-15H,5-6,9-10H2,1H3
InChIKeyIUXXZQPTVVNASF-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 110922
4,8,8-Trimethyl-7-thiabicyclo[4.2.0]oct-4-ene
CID 86155634
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
3-Propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429918
3-Butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429919
3-Propan-2-yl-2-thiabicyclo[2.2.1]hept-5-ene
CID 13429920
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
3-Thiabicyclo[8,2,1]tridec-5-ene
CID 129779996
3-[(2R)-2,6-dimethylhept-5-enyl]-2-thiabicyclo[2.2.1]hept-5-ene
CID 134925316
(1S,3S,4R)-3-propyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 134926041
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
CID 134945717

Frequently Asked Questions

What is the IUPAC name of 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene?
The IUPAC name of 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene (CID 134372585) is 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene.
What is the SMILES notation for 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene?
The canonical SMILES for 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene is CC1CCC2C(C=C=CCC3CC=CC32)S1.
What is the InChIKey of 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene?
The InChIKey is IUXXZQPTVVNASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S/c1-11-9-10-14-13-7-4-6-12(13)5-2-3-8-15(14)16-11/h2,4,7-8,11-15H,5-6,9-10H2,1H3.
What are the key properties of 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene?
13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene has a molecular weight of 232.39 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene is sourced from PubChem (CID 134372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).