5-benzyl-1,2-dihydro-3-benzothiepine

C17H16S — CID 13293491

IUPAC5-benzyl-1,2-dihydro-3-benzothiepine
SMILESC1=C(Cc2ccccc2)c2ccccc2CCS1
InChIInChI=1S/C17H16S/c1-2-6-14(7-3-1)12-16-13-18-11-10-15-8-4-5-9-17(15)16/h1-9,13H,10-12H2
InChIKeyLWBJJXGDGVSTML-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.56
Rot. Bonds2

About 5-benzyl-1,2-dihydro-3-benzothiepine

5-benzyl-1,2-dihydro-3-benzothiepine (PubChem CID 13293491) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 5-benzyl-1,2-dihydro-3-benzothiepine.

Molecular Properties

Compound Name5-benzyl-1,2-dihydro-3-benzothiepine
PubChem CID13293491
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name5-benzyl-1,2-dihydro-3-benzothiepine
SMILESC1=C(Cc2ccccc2)c2ccccc2CCS1
InChIInChI=1S/C17H16S/c1-2-6-14(7-3-1)12-16-13-18-11-10-15-8-4-5-9-17(15)16/h1-9,13H,10-12H2
InChIKeyLWBJJXGDGVSTML-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2-dihydro-3-benzothiepine?
The IUPAC name of 5-benzyl-1,2-dihydro-3-benzothiepine (CID 13293491) is 5-benzyl-1,2-dihydro-3-benzothiepine.
What is the SMILES notation for 5-benzyl-1,2-dihydro-3-benzothiepine?
The canonical SMILES for 5-benzyl-1,2-dihydro-3-benzothiepine is C1=C(Cc2ccccc2)c2ccccc2CCS1.
What is the InChIKey of 5-benzyl-1,2-dihydro-3-benzothiepine?
The InChIKey is LWBJJXGDGVSTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-2-6-14(7-3-1)12-16-13-18-11-10-15-8-4-5-9-17(15)16/h1-9,13H,10-12H2.
What are the key properties of 5-benzyl-1,2-dihydro-3-benzothiepine?
5-benzyl-1,2-dihydro-3-benzothiepine has a molecular weight of 252.38 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2-dihydro-3-benzothiepine is sourced from PubChem (CID 13293491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).