2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid

C12H14O3S — CID 83912379

IUPAC2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid
SMILESCc1ccc2c(c1)SCCC2(O)CC(=O)O
InChIInChI=1S/C12H14O3S/c1-8-2-3-9-10(6-8)16-5-4-12(9,15)7-11(13)14/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyNGCCGVPKMKTFOS-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.15
Rot. Bonds2

About 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid

2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid (PubChem CID 83912379) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid
PubChem CID83912379
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid
SMILESCc1ccc2c(c1)SCCC2(O)CC(=O)O
InChIInChI=1S/C12H14O3S/c1-8-2-3-9-10(6-8)16-5-4-12(9,15)7-11(13)14/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyNGCCGVPKMKTFOS-UHFFFAOYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
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CID 10845939
2-(4-hydroxy-5,6-dihydrocyclopenta[c]thiophen-4-yl)acetic acid
CID 83908156
ethyl 3-(4-hydroxy-2,3-dihydrothiochromen-4-yl)propanoate
CID 66324041
2-(1-methoxy-6-methyl-2,3-dihydroinden-1-yl)acetic acid
CID 105475631
6-methyl-2,3-dihydro-1,4-benzodithiine
CID 11789864
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
2-(6-fluoro-1-hydroxy-4-methyl-2,3-dihydroinden-1-yl)acetic acid
CID 11085436
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
2-[1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropyl]acetic acid
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2-[1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropyl]acetic acid
CID 117462835

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid (CID 83912379) is 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid is Cc1ccc2c(c1)SCCC2(O)CC(=O)O.
What is the InChIKey of 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid?
The InChIKey is NGCCGVPKMKTFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-2-3-9-10(6-8)16-5-4-12(9,15)7-11(13)14/h2-3,6,15H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid?
2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid has a molecular weight of 238.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-7-methyl-2,3-dihydrothiochromen-4-yl)acetic acid is sourced from PubChem (CID 83912379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).