2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid

C14H16O4S — CID 80996043

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O4S/c15-14(16)10-3-5-13(10)19-9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8,10,13H,1,3,5-7H2,(H,15,16)
InChIKeyKNUAXSACELDNSC-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.80
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid (PubChem CID 80996043) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
PubChem CID80996043
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O4S/c15-14(16)10-3-5-13(10)19-9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8,10,13H,1,3,5-7H2,(H,15,16)
InChIKeyKNUAXSACELDNSC-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996050
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
CID 115480371
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
CID 63531678
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
[1-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexyl]methanol
CID 115480497
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid (CID 80996043) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid?
The InChIKey is KNUAXSACELDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-14(16)10-3-5-13(10)19-9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8,10,13H,1,3,5-7H2,(H,15,16).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).