10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene

C13H18S2 — CID 135017113

IUPAC10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene
SMILESCc1cc2c(C)cc1CSCCCSC2
InChIInChI=1S/C13H18S2/c1-10-6-13-9-15-5-3-4-14-8-12(10)7-11(13)2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyKGLVVPAMAXKWIM-UHFFFAOYSA-N
MW238.42 g/mol
LogP4.17
Rot. Bonds

About 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene

10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene (PubChem CID 135017113) has the molecular formula C13H18S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene.

Molecular Properties

Compound Name10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene
PubChem CID135017113
Molecular FormulaC13H18S2
Molecular Weight238.42 g/mol
Exact Mass238.08
IUPAC Name10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene
SMILESCc1cc2c(C)cc1CSCCCSC2
InChIInChI=1S/C13H18S2/c1-10-6-13-9-15-5-3-4-14-8-12(10)7-11(13)2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyKGLVVPAMAXKWIM-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene?
The IUPAC name of 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene (CID 135017113) is 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene.
What is the SMILES notation for 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene?
The canonical SMILES for 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene is Cc1cc2c(C)cc1CSCCCSC2.
What is the InChIKey of 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene?
The InChIKey is KGLVVPAMAXKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S2/c1-10-6-13-9-15-5-3-4-14-8-12(10)7-11(13)2/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene?
10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene has a molecular weight of 238.42 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-3,7-dithiabicyclo[7.2.2]trideca-1(11),9,12-triene is sourced from PubChem (CID 135017113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).