(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene

C13H14S2 — CID 134933562

IUPAC(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene
SMILESCC1=C2SC=CC2[C@H]2C3C=CC(C3)[C@H]2S1
InChIInChI=1S/C13H14S2/c1-7-12-10(4-5-14-12)11-8-2-3-9(6-8)13(11)15-7/h2-5,8-11,13H,6H2,1H3/t8?,9?,10?,11-,13-/m1/s1
InChIKeyZUOHMXCTBWNOHZ-BNKILJLVSA-N
MW234.39 g/mol
LogP4.03
Rot. Bonds

About (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene

(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene (PubChem CID 134933562) has the molecular formula C13H14S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene.

Molecular Properties

Compound Name(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene
PubChem CID134933562
Molecular FormulaC13H14S2
Molecular Weight234.39 g/mol
Exact Mass234.05
IUPAC Name(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene
SMILESCC1=C2SC=CC2[C@H]2C3C=CC(C3)[C@H]2S1
InChIInChI=1S/C13H14S2/c1-7-12-10(4-5-14-12)11-8-2-3-9(6-8)13(11)15-7/h2-5,8-11,13H,6H2,1H3/t8?,9?,10?,11-,13-/m1/s1
InChIKeyZUOHMXCTBWNOHZ-BNKILJLVSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene?
The IUPAC name of (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene (CID 134933562) is (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene.
What is the SMILES notation for (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene?
The canonical SMILES for (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene is CC1=C2SC=CC2[C@H]2C3C=CC(C3)[C@H]2S1.
What is the InChIKey of (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene?
The InChIKey is ZUOHMXCTBWNOHZ-BNKILJLVSA-N. The full InChI is InChI=1S/C13H14S2/c1-7-12-10(4-5-14-12)11-8-2-3-9(6-8)13(11)15-7/h2-5,8-11,13H,6H2,1H3/t8?,9?,10?,11-,13-/m1/s1.
What are the key properties of (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene?
(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene has a molecular weight of 234.39 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene is sourced from PubChem (CID 134933562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).