4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid

C22H24O2S — CID 54058439

IUPAC4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)SCC(C)(C)CC2
InChIInChI=1S/C22H24O2S/c1-15(12-16-4-6-18(7-5-16)21(23)24)19-9-8-17-10-11-22(2,3)14-25-20(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyLXXZGFHKACXTIP-UHFFFAOYSA-N
MW352.50 g/mol
LogP6.01
Rot. Bonds3

About 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid

4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid (PubChem CID 54058439) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
PubChem CID54058439
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Name4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)SCC(C)(C)CC2
InChIInChI=1S/C22H24O2S/c1-15(12-16-4-6-18(7-5-16)21(23)24)19-9-8-17-10-11-22(2,3)14-25-20(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyLXXZGFHKACXTIP-UHFFFAOYSA-N
XLogP6.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 56.01
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 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid (CID 54058439) is 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)SCC(C)(C)CC2.
What is the InChIKey of 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid?
The InChIKey is LXXZGFHKACXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S/c1-15(12-16-4-6-18(7-5-16)21(23)24)19-9-8-17-10-11-22(2,3)14-25-20(17)13-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid?
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid has a molecular weight of 352.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54058439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).