2-benzylthianthrene

C19H14S2 — CID 14665337

IUPAC2-benzylthianthrene
SMILESc1ccc(Cc2ccc3c(c2)Sc2ccccc2S3)cc1
InChIInChI=1S/C19H14S2/c1-2-6-14(7-3-1)12-15-10-11-18-19(13-15)21-17-9-5-4-8-16(17)20-18/h1-11,13H,12H2
InChIKeyVXWVUGBADVPGRE-UHFFFAOYSA-N
MW306.46 g/mol
LogP5.89
Rot. Bonds2

About 2-benzylthianthrene

2-benzylthianthrene (PubChem CID 14665337) has the molecular formula C19H14S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-benzylthianthrene.

Molecular Properties

Compound Name2-benzylthianthrene
PubChem CID14665337
Molecular FormulaC19H14S2
Molecular Weight306.46 g/mol
Exact Mass306.05
IUPAC Name2-benzylthianthrene
SMILESc1ccc(Cc2ccc3c(c2)Sc2ccccc2S3)cc1
InChIInChI=1S/C19H14S2/c1-2-6-14(7-3-1)12-15-10-11-18-19(13-15)21-17-9-5-4-8-16(17)20-18/h1-11,13H,12H2
InChIKeyVXWVUGBADVPGRE-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylthianthrene?
The IUPAC name of 2-benzylthianthrene (CID 14665337) is 2-benzylthianthrene.
What is the SMILES notation for 2-benzylthianthrene?
The canonical SMILES for 2-benzylthianthrene is c1ccc(Cc2ccc3c(c2)Sc2ccccc2S3)cc1.
What is the InChIKey of 2-benzylthianthrene?
The InChIKey is VXWVUGBADVPGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14S2/c1-2-6-14(7-3-1)12-15-10-11-18-19(13-15)21-17-9-5-4-8-16(17)20-18/h1-11,13H,12H2.
What are the key properties of 2-benzylthianthrene?
2-benzylthianthrene has a molecular weight of 306.46 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylthianthrene is sourced from PubChem (CID 14665337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).