(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid

C11H14O3S — CID 11775876

IUPAC(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid
SMILESC[C@H](O)CC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-8(12)7-10(11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)/t8-,10?/m0/s1
InChIKeyLOVVOPCMUVPDNW-PEHGTWAWSA-N
MW226.30 g/mol
LogP2.00
Rot. Bonds5

About (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid

(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid (PubChem CID 11775876) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid
PubChem CID11775876
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid
SMILESC[C@H](O)CC(Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-8(12)7-10(11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)/t8-,10?/m0/s1
InChIKeyLOVVOPCMUVPDNW-PEHGTWAWSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Phenylthio)propanoic acid
CID 222492
4-(Phenylthio)butanoic acid
CID 97324
2-(Phenylsulfanyl)propanoic acid
CID 271499
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Methyl-4-(phenylthio)butanoate
CID 12718409
2-Phenylsulfanylhexanoic acid
CID 15555176
6-(Phenylsulfanyl)hexanoic acid
CID 19082300
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
2-(Phenylsulfanyl)butanoic acid
CID 10375436
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
2-(Phenylsulfanyl)butanedioic acid
CID 250960
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid?
The IUPAC name of (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid (CID 11775876) is (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid is C[C@H](O)CC(Sc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid?
The InChIKey is LOVVOPCMUVPDNW-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(12)7-10(11(13)14)15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)/t8-,10?/m0/s1.
What are the key properties of (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid?
(4S)-4-hydroxy-2-phenylsulfanylpentanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2-phenylsulfanylpentanoic acid is sourced from PubChem (CID 11775876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).