3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid

C10H10O3S — CID 169006023

IUPAC3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCCOC2
InChIInChI=1S/C10H10O3S/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12)
InChIKeyVLTNZMLTRNJVNT-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.01
Rot. Bonds1

About 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid

3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid (PubChem CID 169006023) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
PubChem CID169006023
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)SCCOC2
InChIInChI=1S/C10H10O3S/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12)
InChIKeyVLTNZMLTRNJVNT-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
CID 138111281
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
CID 139968439
N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 177019590
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
CID 59089463
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 131098619
N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 177019575

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid?
The IUPAC name of 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid (CID 169006023) is 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid.
What is the SMILES notation for 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid?
The canonical SMILES for 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)SCCOC2.
What is the InChIKey of 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid?
The InChIKey is VLTNZMLTRNJVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-10(12)7-1-2-8-6-13-3-4-14-9(8)5-7/h1-2,5H,3-4,6H2,(H,11,12).
What are the key properties of 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid?
3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid has a molecular weight of 210.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid is sourced from PubChem (CID 169006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).