2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid

C12H16O3S — CID 19431604

IUPAC2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid
SMILESCSCCC(CO)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-16-8-7-12(9-13,11(14)15)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3,(H,14,15)
InChIKeyNERFCHHRXUKEAP-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.75
Rot. Bonds6

About 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid

2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid (PubChem CID 19431604) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid
PubChem CID19431604
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid
SMILESCSCCC(CO)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H16O3S/c1-16-8-7-12(9-13,11(14)15)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3,(H,14,15)
InChIKeyNERFCHHRXUKEAP-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-2-phenyl-2-(N-phenylanilino)butanoic acid
CID 68797503
3-hydroxy-2-(hydroxymethyl)-1,2-diphenylpropan-1-one
CID 150106671
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
2-ethyl-6-methyl-2-phenylheptanoic acid
CID 83158043
2-phenyl-2-prop-2-ynylpent-4-ynoic acid
CID 24864797
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
2-(aminomethyl)-5-hydroxy-4-methyl-2-phenylpentanoic acid
CID 106489383
2-ethyl-2-phenyldecanedioic acid
CID 159619008
2-methylsulfanyl-N'-tritylacetohydrazide
CID 19429994

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid (CID 19431604) is 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid is CSCCC(CO)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid?
The InChIKey is NERFCHHRXUKEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-16-8-7-12(9-13,11(14)15)10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3,(H,14,15).
What are the key properties of 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid?
2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid is sourced from PubChem (CID 19431604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).