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

C12H14O4S — CID 16775944

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
SMILESCC(Sc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C12H14O4S/c1-8(12(13)14)17-9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)
InChIKeyCDZKFBLFXXBNHQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.41
Rot. Bonds3

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid (PubChem CID 16775944) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
PubChem CID16775944
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
SMILESCC(Sc1ccc2c(c1)OCCCO2)C(=O)O
InChIInChI=1S/C12H14O4S/c1-8(12(13)14)17-9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)
InChIKeyCDZKFBLFXXBNHQ-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(methylcarbamoyl)propanamide
CID 7976615
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51139785
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 2606767
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988675

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid (CID 16775944) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid is CC(Sc1ccc2c(c1)OCCCO2)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid?
The InChIKey is CDZKFBLFXXBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8(12(13)14)17-9-3-4-10-11(7-9)16-6-2-5-15-10/h3-4,7-8H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.41, 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)propanoic acid is sourced from PubChem (CID 16775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).