ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate

C22H24O2S2 — CID 19935455

IUPACethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)SCC(C)CS3)cc1
InChIInChI=1S/C22H24O2S2/c1-4-24-22(23)18-7-5-17(6-8-18)11-16(3)19-9-10-20-21(12-19)26-14-15(2)13-25-20/h5-12,15H,4,13-14H2,1-3H3/b16-11+
InChIKeyQWJNWMSPCGLJHW-LFIBNONCSA-N
MW384.57 g/mol
LogP6.26
Rot. Bonds4

About ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate

ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate (PubChem CID 19935455) has the molecular formula C22H24O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate
PubChem CID19935455
Molecular FormulaC22H24O2S2
Molecular Weight384.57 g/mol
Exact Mass384.12
IUPAC Nameethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)SCC(C)CS3)cc1
InChIInChI=1S/C22H24O2S2/c1-4-24-22(23)18-7-5-17(6-8-18)11-16(3)19-9-10-20-21(12-19)26-14-15(2)13-25-20/h5-12,15H,4,13-14H2,1-3H3/b16-11+
InChIKeyQWJNWMSPCGLJHW-LFIBNONCSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[2-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]prop-1-enyl]benzoate
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CID 54257451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate (CID 19935455) is ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)SCC(C)CS3)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate?
The InChIKey is QWJNWMSPCGLJHW-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24O2S2/c1-4-24-22(23)18-7-5-17(6-8-18)11-16(3)19-9-10-20-21(12-19)26-14-15(2)13-25-20/h5-12,15H,4,13-14H2,1-3H3/b16-11+.
What are the key properties of ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate?
ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate has a molecular weight of 384.57 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(3-methyl-3,4-dihydro-2H-1,5-benzodithiepin-7-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 19935455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).