3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid

C15H20O3S — CID 88683262

IUPAC3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
SMILESCC(=O)CCc1c(C)cc(C)cc1CC(S)C(=O)O
InChIInChI=1S/C15H20O3S/c1-9-6-10(2)13(5-4-11(3)16)12(7-9)8-14(19)15(17)18/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyLRCMERFKHOTBRL-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.75
Rot. Bonds6

About 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid

3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid (PubChem CID 88683262) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
PubChem CID88683262
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid
SMILESCC(=O)CCc1c(C)cc(C)cc1CC(S)C(=O)O
InChIInChI=1S/C15H20O3S/c1-9-6-10(2)13(5-4-11(3)16)12(7-9)8-14(19)15(17)18/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyLRCMERFKHOTBRL-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The IUPAC name of 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid (CID 88683262) is 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid is CC(=O)CCc1c(C)cc(C)cc1CC(S)C(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
The InChIKey is LRCMERFKHOTBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-9-6-10(2)13(5-4-11(3)16)12(7-9)8-14(19)15(17)18/h6-7,14,19H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid?
3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-2-(3-oxobutyl)phenyl]-2-sulfanylpropanoic acid is sourced from PubChem (CID 88683262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).