(2R)-2-phenylsulfanylbutanoic acid

C10H12O2S — CID 10058517

IUPAC(2R)-2-phenylsulfanylbutanoic acid
SMILESCC[C@@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyGTMBPAXUQQLAGD-SECBINFHSA-N
MW196.27 g/mol
LogP2.64
Rot. Bonds4

About (2R)-2-phenylsulfanylbutanoic acid

(2R)-2-phenylsulfanylbutanoic acid (PubChem CID 10058517) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2R)-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-phenylsulfanylbutanoic acid
PubChem CID10058517
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2R)-2-phenylsulfanylbutanoic acid
SMILESCC[C@@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyGTMBPAXUQQLAGD-SECBINFHSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylidene-3-phenylsulfanylpentanoic acid
CID 175127890
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
2-phenylsulfanylheptanoic acid
CID 57359587
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
2-phenylsulfanyltetradecanoic acid
CID 15555175
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
2-[methyl(2-phenylsulfanylbutanoyl)amino]propanoic acid
CID 119359152
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-[3-(ethylaminomethyl)phenyl]sulfanylbutanoic acid
CID 66349013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-phenylsulfanylbutanoic acid (CID 10058517) is (2R)-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-phenylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-phenylsulfanylbutanoic acid is CC[C@@H](Sc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-phenylsulfanylbutanoic acid?
The InChIKey is GTMBPAXUQQLAGD-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m1/s1.
What are the key properties of (2R)-2-phenylsulfanylbutanoic acid?
(2R)-2-phenylsulfanylbutanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 10058517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).