10,10a-dihydrobenzo[b][1]benzothiepine

C14H12S — CID 70380636

IUPAC10,10a-dihydrobenzo[b][1]benzothiepine
SMILESC1=CCC2Sc3ccccc3C=CC2=C1
InChIInChI=1S/C14H12S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-7,9-10,14H,8H2
InChIKeyVFLPTBWVKFQWHY-UHFFFAOYSA-N
MW212.32 g/mol
LogP4.06
Rot. Bonds

About 10,10a-dihydrobenzo[b][1]benzothiepine

10,10a-dihydrobenzo[b][1]benzothiepine (PubChem CID 70380636) has the molecular formula C14H12S and a molecular weight of 212.32 g/mol. Its IUPAC name is 10,10a-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name10,10a-dihydrobenzo[b][1]benzothiepine
PubChem CID70380636
Molecular FormulaC14H12S
Molecular Weight212.32 g/mol
Exact Mass212.07
IUPAC Name10,10a-dihydrobenzo[b][1]benzothiepine
SMILESC1=CCC2Sc3ccccc3C=CC2=C1
InChIInChI=1S/C14H12S/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-7,9-10,14H,8H2
InChIKeyVFLPTBWVKFQWHY-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10,10a-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 10,10a-dihydrobenzo[b][1]benzothiepine (CID 70380636) is 10,10a-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 10,10a-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 10,10a-dihydrobenzo[b][1]benzothiepine is C1=CCC2Sc3ccccc3C=CC2=C1.
What is the InChIKey of 10,10a-dihydrobenzo[b][1]benzothiepine?
The InChIKey is VFLPTBWVKFQWHY-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/h1-7,9-10,14H,8H2.
What are the key properties of 10,10a-dihydrobenzo[b][1]benzothiepine?
10,10a-dihydrobenzo[b][1]benzothiepine has a molecular weight of 212.32 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10a-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 70380636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).