18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene

C17H18S2 — CID 4182760

IUPAC18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
SMILESCc1c2cccc1CSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18S2/c1-13-16-3-2-4-17(13)12-19-10-15-7-5-14(6-8-15)9-18-11-16/h2-8H,9-12H2,1H3
InChIKeyQYMOYWOLXMBWCO-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.18
Rot. Bonds

About 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene

18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene (PubChem CID 4182760) has the molecular formula C17H18S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene.

Molecular Properties

Compound Name18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
PubChem CID4182760
Molecular FormulaC17H18S2
Molecular Weight286.46 g/mol
Exact Mass286.08
IUPAC Name18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene
SMILESCc1c2cccc1CSCc1ccc(cc1)CSC2
InChIInChI=1S/C17H18S2/c1-13-16-3-2-4-17(13)12-19-10-15-7-5-14(6-8-15)9-18-11-16/h2-8H,9-12H2,1H3
InChIKeyQYMOYWOLXMBWCO-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The IUPAC name of 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene (CID 4182760) is 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene.
What is the SMILES notation for 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The canonical SMILES for 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene is Cc1c2cccc1CSCc1ccc(cc1)CSC2.
What is the InChIKey of 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
The InChIKey is QYMOYWOLXMBWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S2/c1-13-16-3-2-4-17(13)12-19-10-15-7-5-14(6-8-15)9-18-11-16/h2-8H,9-12H2,1H3.
What are the key properties of 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene?
18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene has a molecular weight of 286.46 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-3,11-dithiatricyclo[11.2.2.15,9]octadeca-1(16),5(18),6,8,13(17),14-hexaene is sourced from PubChem (CID 4182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).