(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid

C9H9FO3S — CID 167466513

IUPAC(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)SCc1cccc(F)c1
InChIInChI=1S/C9H9FO3S/c10-7-3-1-2-6(4-7)5-14-9(13)8(11)12/h1-4,9,13H,5H2,(H,11,12)/t9-/m0/s1
InChIKeyOMCRXXBNRWYJJI-VIFPVBQESA-N
MW216.23 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid

(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid (PubChem CID 167466513) has the molecular formula C9H9FO3S and a molecular weight of 216.23 g/mol. Its IUPAC name is (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid
PubChem CID167466513
Molecular FormulaC9H9FO3S
Molecular Weight216.23 g/mol
Exact Mass216.03
IUPAC Name(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)SCc1cccc(F)c1
InChIInChI=1S/C9H9FO3S/c10-7-3-1-2-6(4-7)5-14-9(13)8(11)12/h1-4,9,13H,5H2,(H,11,12)/t9-/m0/s1
InChIKeyOMCRXXBNRWYJJI-VIFPVBQESA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Styrylthio)Acetic Acid
CID 5474136
2-((Phenylmethyl)thio)acetic acid
CID 66897
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
((Phenylthioxomethyl)thio)acetic acid
CID 70336
3-(Benzylthio)-propionic acid
CID 221428
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741
[(4-Fluorobenzyl)sulfonyl]acetic acid
CID 11447598
2-Benzylsulfanylmethyl-3,3,3-trifluoropropionic acid
CID 3144700
S-benzyl 2-hydroxypropanethioate
CID 303545
3-[(2-Fluorophenyl)methylthio]propanoic acid
CID 3239663
2-{[(3-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 12779329
Acetic acid,2-[(2-phenylethenyl)thio]-
CID 413892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid (CID 167466513) is (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid is O=C(O)[C@@H](O)SCc1cccc(F)c1.
What is the InChIKey of (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid?
The InChIKey is OMCRXXBNRWYJJI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9FO3S/c10-7-3-1-2-6(4-7)5-14-9(13)8(11)12/h1-4,9,13H,5H2,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid?
(2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid has a molecular weight of 216.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorophenyl)methylsulfanyl]-2-hydroxyacetic acid is sourced from PubChem (CID 167466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).