3,4-dihydro-1H-isothiochromene-1-carboxylic acid

C10H10O2S — CID 54595778

IUPAC3,4-dihydro-1H-isothiochromene-1-carboxylic acid
SMILESO=C(O)C1SCCc2ccccc21
InChIInChI=1S/C10H10O2S/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKeyDFJHJOVHYMRRGW-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.10
Rot. Bonds1

About 3,4-dihydro-1H-isothiochromene-1-carboxylic acid

3,4-dihydro-1H-isothiochromene-1-carboxylic acid (PubChem CID 54595778) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromene-1-carboxylic acid
PubChem CID54595778
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name3,4-dihydro-1H-isothiochromene-1-carboxylic acid
SMILESO=C(O)C1SCCc2ccccc21
InChIInChI=1S/C10H10O2S/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKeyDFJHJOVHYMRRGW-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
CID 125120913
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromene-1-carboxylic acid?
The IUPAC name of 3,4-dihydro-1H-isothiochromene-1-carboxylic acid (CID 54595778) is 3,4-dihydro-1H-isothiochromene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydro-1H-isothiochromene-1-carboxylic acid is O=C(O)C1SCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isothiochromene-1-carboxylic acid?
The InChIKey is DFJHJOVHYMRRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12).
What are the key properties of 3,4-dihydro-1H-isothiochromene-1-carboxylic acid?
3,4-dihydro-1H-isothiochromene-1-carboxylic acid has a molecular weight of 194.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromene-1-carboxylic acid is sourced from PubChem (CID 54595778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).