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

C17H16S — CID 13293484

IUPAC3-benzyl-2,5-dihydro-1-benzothiepine
SMILESC1=C(Cc2ccccc2)CSc2ccccc2C1
InChIInChI=1S/C17H16S/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)18-13-15/h1-10H,11-13H2
InChIKeyGASWDPYPFVHROM-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.50
Rot. Bonds2

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

3-benzyl-2,5-dihydro-1-benzothiepine (PubChem CID 13293484) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-benzyl-2,5-dihydro-1-benzothiepine.

Molecular Properties

Compound Name3-benzyl-2,5-dihydro-1-benzothiepine
PubChem CID13293484
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name3-benzyl-2,5-dihydro-1-benzothiepine
SMILESC1=C(Cc2ccccc2)CSc2ccccc2C1
InChIInChI=1S/C17H16S/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)18-13-15/h1-10H,11-13H2
InChIKeyGASWDPYPFVHROM-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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phenyl(113C)methylbenzene
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7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
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3-methylidene-4,5-dihydro-1-benzothiepine
CID 121221569
8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene
CID 139041027
2-benzyl-1H-indene;tetrabromozirconium
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7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
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CID 21425276

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,5-dihydro-1-benzothiepine?
The IUPAC name of 3-benzyl-2,5-dihydro-1-benzothiepine (CID 13293484) is 3-benzyl-2,5-dihydro-1-benzothiepine.
What is the SMILES notation for 3-benzyl-2,5-dihydro-1-benzothiepine?
The canonical SMILES for 3-benzyl-2,5-dihydro-1-benzothiepine is C1=C(Cc2ccccc2)CSc2ccccc2C1.
What is the InChIKey of 3-benzyl-2,5-dihydro-1-benzothiepine?
The InChIKey is GASWDPYPFVHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)18-13-15/h1-10H,11-13H2.
What are the key properties of 3-benzyl-2,5-dihydro-1-benzothiepine?
3-benzyl-2,5-dihydro-1-benzothiepine has a molecular weight of 252.38 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,5-dihydro-1-benzothiepine is sourced from PubChem (CID 13293484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).