8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

C12H14O4S — CID 20544713

IUPAC8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESCCSc1cc2c(c(C(=O)O)c1)OCCCO2
InChIInChI=1S/C12H14O4S/c1-2-17-8-6-9(12(13)14)11-10(7-8)15-4-3-5-16-11/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPGJLGNBIOYESMT-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.66
Rot. Bonds3

About 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (PubChem CID 20544713) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
PubChem CID20544713
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESCCSc1cc2c(c(C(=O)O)c1)OCCCO2
InChIInChI=1S/C12H14O4S/c1-2-17-8-6-9(12(13)14)11-10(7-8)15-4-3-5-16-11/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyPGJLGNBIOYESMT-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
5-ethylsulfanylbenzene-1,3-dicarboxylic acid
CID 70906654
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167127
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167434
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylsulfanylphenyl)methanone
CID 106848083
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(propylamino)propanoic acid
CID 115480122
5-ethyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 10058395
7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 117398737
6-iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carboxylic acid
CID 71299040
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The IUPAC name of 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (CID 20544713) is 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.
What is the SMILES notation for 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The canonical SMILES for 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is CCSc1cc2c(c(C(=O)O)c1)OCCCO2.
What is the InChIKey of 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The InChIKey is PGJLGNBIOYESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-17-8-6-9(12(13)14)11-10(7-8)15-4-3-5-16-11/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is sourced from PubChem (CID 20544713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).