4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene

C25H18S2 — CID 145110189

IUPAC4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene
SMILESC=Cc1c(-c2ccccc2C)ccc2c1Sc1cc3ccccc3cc1S2
InChIInChI=1S/C25H18S2/c1-3-19-21(20-11-7-4-8-16(20)2)12-13-22-25(19)27-24-15-18-10-6-5-9-17(18)14-23(24)26-22/h3-15H,1H2,2H3
InChIKeyKKPPAZMQYSYKPN-UHFFFAOYSA-N
MW382.55 g/mol
LogP8.07
Rot. Bonds2

About 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene

4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene (PubChem CID 145110189) has the molecular formula C25H18S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene.

Molecular Properties

Compound Name4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene
PubChem CID145110189
Molecular FormulaC25H18S2
Molecular Weight382.55 g/mol
Exact Mass382.08
IUPAC Name4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene
SMILESC=Cc1c(-c2ccccc2C)ccc2c1Sc1cc3ccccc3cc1S2
InChIInChI=1S/C25H18S2/c1-3-19-21(20-11-7-4-8-16(20)2)12-13-22-25(19)27-24-15-18-10-6-5-9-17(18)14-23(24)26-22/h3-15H,1H2,2H3
InChIKeyKKPPAZMQYSYKPN-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene?
The IUPAC name of 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene (CID 145110189) is 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene.
What is the SMILES notation for 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene?
The canonical SMILES for 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene is C=Cc1c(-c2ccccc2C)ccc2c1Sc1cc3ccccc3cc1S2.
What is the InChIKey of 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene?
The InChIKey is KKPPAZMQYSYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18S2/c1-3-19-21(20-11-7-4-8-16(20)2)12-13-22-25(19)27-24-15-18-10-6-5-9-17(18)14-23(24)26-22/h3-15H,1H2,2H3.
What are the key properties of 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene?
4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene has a molecular weight of 382.55 g/mol, XLogP of 8.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-(2-methylphenyl)benzo[b]thianthrene is sourced from PubChem (CID 145110189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).