3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid

C14H18O2S — CID 117379817

IUPAC3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2c1CCCS2
InChIInChI=1S/C14H18O2S/c1-14(2,9-13(15)16)11-6-3-7-12-10(11)5-4-8-17-12/h3,6-7H,4-5,8-9H2,1-2H3,(H,15,16)
InChIKeyMYYZDFYRHNEQPM-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.48
Rot. Bonds3

About 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid

3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid (PubChem CID 117379817) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid
PubChem CID117379817
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2c1CCCS2
InChIInChI=1S/C14H18O2S/c1-14(2,9-13(15)16)11-6-3-7-12-10(11)5-4-8-17-12/h3,6-7H,4-5,8-9H2,1-2H3,(H,15,16)
InChIKeyMYYZDFYRHNEQPM-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-methyl-3-(2-methyl-3,4-dihydro-2H-chromen-5-yl)butanoic acid
CID 117373985
3-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methylbutanoic acid
CID 117373977
4-(3,4-dihydro-2H-thiochromen-5-yl)-N-ethylbutanamide
CID 70116964
3-methyl-3-(3-methyl-1,2-benzothiazol-4-yl)butanoic acid
CID 117376822
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
3-(1H-benzimidazol-4-yl)-3-methylbutanoic acid
CID 117310850
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-(4-chloro-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-3-methylbutanoic acid
CID 117478182
3-methyl-3-[2-(1-methylazetidin-3-yl)phenyl]butanoic acid
CID 117370965

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid (CID 117379817) is 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc2c1CCCS2.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid?
The InChIKey is MYYZDFYRHNEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2,9-13(15)16)11-6-3-7-12-10(11)5-4-8-17-12/h3,6-7H,4-5,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid?
3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117379817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).