1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid

C11H12O2S — CID 71385563

IUPAC1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid
SMILESCC1(C(=O)O)SCCc2ccccc21
InChIInChI=1S/C11H12O2S/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyZNTUOUSNZUVNQV-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.28
Rot. Bonds1

About 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid

1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid (PubChem CID 71385563) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid
PubChem CID71385563
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid
SMILESCC1(C(=O)O)SCCc2ccccc21
InChIInChI=1S/C11H12O2S/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKeyZNTUOUSNZUVNQV-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
1-(dimethylamino)-2,3-dihydroindene-1-carboxylic acid;hydrochloride
CID 50988473
1-methylsulfanyl-2,3-dihydroindene-1-carboxylic acid
CID 82235218
1-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 22367227
spiro[1,2-dihydroindene-3,3'-1H-indene]-2',2'-dicarboxylic acid
CID 67860142
1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130
(1R)-N-hydroxy-1-methyl-2,3-dihydroindene-1-carboxamide
CID 129027598
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid
CID 11644203

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid?
The IUPAC name of 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid (CID 71385563) is 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid?
The canonical SMILES for 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid is CC1(C(=O)O)SCCc2ccccc21.
What is the InChIKey of 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid?
The InChIKey is ZNTUOUSNZUVNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(H,12,13).
What are the key properties of 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid?
1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid is sourced from PubChem (CID 71385563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).