(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene

C13H20S — CID 170228793

IUPAC(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene
SMILESCC1C2C=CCC[C@H]1C1CCC2SC1
InChIInChI=1S/C13H20S/c1-9-11-4-2-3-5-12(9)13-7-6-10(11)8-14-13/h3,5,9-13H,2,4,6-8H2,1H3/t9?,10?,11-,12?,13?/m1/s1
InChIKeyFOZVPJKPTGFYQP-ZLXUSHJUSA-N
MW208.37 g/mol
LogP3.73
Rot. Bonds

About (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene

(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene (PubChem CID 170228793) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene.

Molecular Properties

Compound Name(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene
PubChem CID170228793
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene
SMILESCC1C2C=CCC[C@H]1C1CCC2SC1
InChIInChI=1S/C13H20S/c1-9-11-4-2-3-5-12(9)13-7-6-10(11)8-14-13/h3,5,9-13H,2,4,6-8H2,1H3/t9?,10?,11-,12?,13?/m1/s1
InChIKeyFOZVPJKPTGFYQP-ZLXUSHJUSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 53.73
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

(2R,3R,6R)-3-ethenyl-2-[(E)-pent-1-enyl]-6-propan-2-ylthiane
CID 134945755
CID 135044554
CID 135044554
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
3-Cyclohex-2-en-1-ylthiane
CID 54372815
(6E)-6-ethylidene-3,4-dimethyl-2-thiabicyclo[3.2.1]octane
CID 126711010
(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
CID 134355442
13-Methyl-12-thiatricyclo[9.4.0.02,6]pentadeca-3,8,9-triene
CID 134372585
(4Z)-2-ethenyl-6-ethyl-3,5-dimethyl-4-propylidenethiepane
CID 139564611
2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
CID 143659427
3,3-Dimethyl-6-thiabicyclo[3.2.2]non-8-ene
CID 163487772
(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine
CID 174002683
6,8-diethyl-7-methyl-4,4a,5a,6,7,8,10a,10b-octahydro-3H-cyclohepta[b][1]benzothiole
CID 174272746

Frequently Asked Questions

What is the IUPAC name of (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene?
The IUPAC name of (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene (CID 170228793) is (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene.
What is the SMILES notation for (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene?
The canonical SMILES for (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene is CC1C2C=CCC[C@H]1C1CCC2SC1.
What is the InChIKey of (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene?
The InChIKey is FOZVPJKPTGFYQP-ZLXUSHJUSA-N. The full InChI is InChI=1S/C13H20S/c1-9-11-4-2-3-5-12(9)13-7-6-10(11)8-14-13/h3,5,9-13H,2,4,6-8H2,1H3/t9?,10?,11-,12?,13?/m1/s1.
What are the key properties of (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene?
(2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene has a molecular weight of 208.37 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-13-methyl-9-thiatricyclo[6.2.2.12,7]tridec-5-ene is sourced from PubChem (CID 170228793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).