2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid

C18H16O2S — CID 12789590

IUPAC2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCc1ccc2c(c1)C=Cc1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H16O2S/c1-11-3-7-16-14(9-11)4-5-15-10-13(12(2)18(19)20)6-8-17(15)21-16/h3-10,12H,1-2H3,(H,19,20)
InChIKeyRMKNHULHSCDTMR-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.82
Rot. Bonds2

About 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid

2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid (PubChem CID 12789590) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
PubChem CID12789590
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid
SMILESCc1ccc2c(c1)C=Cc1cc(C(C)C(=O)O)ccc1S2
InChIInChI=1S/C18H16O2S/c1-11-3-7-16-14(9-11)4-5-15-10-13(12(2)18(19)20)6-8-17(15)21-16/h3-10,12H,1-2H3,(H,19,20)
InChIKeyRMKNHULHSCDTMR-UHFFFAOYSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid?
The IUPAC name of 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid (CID 12789590) is 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid.
What is the SMILES notation for 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid?
The canonical SMILES for 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid is Cc1ccc2c(c1)C=Cc1cc(C(C)C(=O)O)ccc1S2.
What is the InChIKey of 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid?
The InChIKey is RMKNHULHSCDTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-11-3-7-16-14(9-11)4-5-15-10-13(12(2)18(19)20)6-8-17(15)21-16/h3-10,12H,1-2H3,(H,19,20).
What are the key properties of 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid?
2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylbenzo[b][1]benzothiepin-3-yl)propanoic acid is sourced from PubChem (CID 12789590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).