3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol

C16H16OS — CID 69166098

IUPAC3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol
SMILESCc1ccc2c(c1)C(C)(O)Cc1ccccc1S2
InChIInChI=1S/C16H16OS/c1-11-7-8-15-13(9-11)16(2,17)10-12-5-3-4-6-14(12)18-15/h3-9,17H,10H2,1-2H3
InChIKeyVMOINNGPDIWIKO-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.91
Rot. Bonds

About 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol

3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol (PubChem CID 69166098) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol.

Molecular Properties

Compound Name3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol
PubChem CID69166098
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol
SMILESCc1ccc2c(c1)C(C)(O)Cc1ccccc1S2
InChIInChI=1S/C16H16OS/c1-11-7-8-15-13(9-11)16(2,17)10-12-5-3-4-6-14(12)18-15/h3-9,17H,10H2,1-2H3
InChIKeyVMOINNGPDIWIKO-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol?
The IUPAC name of 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol (CID 69166098) is 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol.
What is the SMILES notation for 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol?
The canonical SMILES for 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol is Cc1ccc2c(c1)C(C)(O)Cc1ccccc1S2.
What is the InChIKey of 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol?
The InChIKey is VMOINNGPDIWIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-7-8-15-13(9-11)16(2,17)10-12-5-3-4-6-14(12)18-15/h3-9,17H,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol?
3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol has a molecular weight of 256.37 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6H-benzo[b][1]benzothiepin-5-ol is sourced from PubChem (CID 69166098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).