2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid

C15H16O3S — CID 112595969

IUPAC2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(O)c2ccccc12)C(=O)O
InChIInChI=1S/C15H16O3S/c1-9(2)14(15(17)18)19-13-8-7-12(16)10-5-3-4-6-11(10)13/h3-9,14,16H,1-2H3,(H,17,18)
InChIKeyQZEOTSLMZSGUEN-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.75
Rot. Bonds4

About 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid

2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 112595969) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid
PubChem CID112595969
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(O)c2ccccc12)C(=O)O
InChIInChI=1S/C15H16O3S/c1-9(2)14(15(17)18)19-13-8-7-12(16)10-5-3-4-6-11(10)13/h3-9,14,16H,1-2H3,(H,17,18)
InChIKeyQZEOTSLMZSGUEN-UHFFFAOYSA-N
XLogP3.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid (CID 112595969) is 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1ccc(O)c2ccccc12)C(=O)O.
What is the InChIKey of 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is QZEOTSLMZSGUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-9(2)14(15(17)18)19-13-8-7-12(16)10-5-3-4-6-11(10)13/h3-9,14,16H,1-2H3,(H,17,18).
What are the key properties of 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid?
2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxynaphthalen-1-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 112595969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).