5,6-dihydrobenzo[b][1]benzothiepine

C14H12S — CID 1201735

IUPAC5,6-dihydrobenzo[b][1]benzothiepine
SMILESc1ccc2c(c1)CCc1ccccc1S2
InChIInChI=1S/C14H12S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8H,9-10H2
InChIKeyDBQYUWWOBWTUPV-UHFFFAOYSA-N
MW212.32 g/mol
LogP3.94
Rot. Bonds

About 5,6-dihydrobenzo[b][1]benzothiepine

5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 1201735) has the molecular formula C14H12S and a molecular weight of 212.32 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID1201735
Molecular FormulaC14H12S
Molecular Weight212.32 g/mol
Exact Mass212.07
IUPAC Name5,6-dihydrobenzo[b][1]benzothiepine
SMILESc1ccc2c(c1)CCc1ccccc1S2
InChIInChI=1S/C14H12S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8H,9-10H2
InChIKeyDBQYUWWOBWTUPV-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Thioxanthene
CID 67495
Benzyl phenyl sulfide
CID 13255
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
Dibenzothiophene sulfoxide
CID 13898
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
Phenyl styryl sulfide
CID 611297
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
1-Methyl-2-tritylsulfanylbenzene
CID 408597

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine (CID 1201735) is 5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzothiepine is c1ccc2c(c1)CCc1ccccc1S2.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is DBQYUWWOBWTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8H,9-10H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzothiepine?
5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 212.32 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 1201735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).