3-methyl-2-phenylsulfanylbutanoic acid

C11H14O2S — CID 15555177

IUPAC3-methyl-2-phenylsulfanylbutanoic acid
SMILESCC(C)C(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyQAKDHYMWCUNISK-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.89
Rot. Bonds4

About 3-methyl-2-phenylsulfanylbutanoic acid

3-methyl-2-phenylsulfanylbutanoic acid (PubChem CID 15555177) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-methyl-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-phenylsulfanylbutanoic acid
PubChem CID15555177
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-methyl-2-phenylsulfanylbutanoic acid
SMILESCC(C)C(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
InChIKeyQAKDHYMWCUNISK-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-phenylsulfanylbutanoic acid (CID 15555177) is 3-methyl-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-phenylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-phenylsulfanylbutanoic acid is CC(C)C(Sc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-phenylsulfanylbutanoic acid?
The InChIKey is QAKDHYMWCUNISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-phenylsulfanylbutanoic acid?
3-methyl-2-phenylsulfanylbutanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 15555177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).