3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid

C14H12O5S2 — CID 115478733

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12O5S2/c15-14(16)13-9(3-6-20-13)8-21(17)10-1-2-11-12(7-10)19-5-4-18-11/h1-3,6-7H,4-5,8H2,(H,15,16)
InChIKeyTVBUJNVNUMHSNU-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.53
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid (PubChem CID 115478733) has the molecular formula C14H12O5S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
PubChem CID115478733
Molecular FormulaC14H12O5S2
Molecular Weight324.38 g/mol
Exact Mass324.01
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12O5S2/c15-14(16)13-9(3-6-20-13)8-21(17)10-1-2-11-12(7-10)19-5-4-18-11/h1-3,6-7H,4-5,8H2,(H,15,16)
InChIKeyTVBUJNVNUMHSNU-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-2-ylsulfinylmethyl)thiophene-2-carboxylic acid
CID 63641124
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
CID 79491780
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid (CID 115478733) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1CS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid?
The InChIKey is TVBUJNVNUMHSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S2/c15-14(16)13-9(3-6-20-13)8-21(17)10-1-2-11-12(7-10)19-5-4-18-11/h1-3,6-7H,4-5,8H2,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 115478733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).