(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid

C11H12O2S — CID 59089463

IUPAC(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
SMILESC[C@@H]1CCSc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O2S/c1-7-4-5-14-10-6-8(11(12)13)2-3-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyNYWYHLPJSJYMFO-SSDOTTSWSA-N
MW208.28 g/mol
LogP2.98
Rot. Bonds1

About (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid

(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid (PubChem CID 59089463) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
PubChem CID59089463
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
SMILESC[C@@H]1CCSc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O2S/c1-7-4-5-14-10-6-8(11(12)13)2-3-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m1/s1
InChIKeyNYWYHLPJSJYMFO-SSDOTTSWSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-4-methyl-3,4-dihydro-2H-thiochromene
CID 144911984
ethane;7-fluoro-4-methyl-3,4-dihydro-2H-thiochromene
CID 144911983
7-methoxy-4-methyl-3,4-dihydro-2H-thiochromene
CID 121216944
ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile
CID 144911990
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
methyl 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 141367760
(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
CID 135388233
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
CID 43728124
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxylic acid
CID 169006023

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The IUPAC name of (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid (CID 59089463) is (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid.
What is the SMILES notation for (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The canonical SMILES for (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid is C[C@@H]1CCSc2cc(C(=O)O)ccc21.
What is the InChIKey of (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
The InChIKey is NYWYHLPJSJYMFO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12O2S/c1-7-4-5-14-10-6-8(11(12)13)2-3-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid?
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid is sourced from PubChem (CID 59089463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).