3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid

C9H16O4S — CID 166850375

IUPAC3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSC[C@@H]1C[C@H](O)CCO1
InChIInChI=1S/C9H16O4S/c10-7-1-3-13-8(5-7)6-14-4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyIZZHLSFXDWDVKN-SFYZADRCSA-N
MW220.29 g/mol
LogP0.73
Rot. Bonds5

About 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid

3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid (PubChem CID 166850375) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid
PubChem CID166850375
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSC[C@@H]1C[C@H](O)CCO1
InChIInChI=1S/C9H16O4S/c10-7-1-3-13-8(5-7)6-14-4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyIZZHLSFXDWDVKN-SFYZADRCSA-N
XLogP0.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid (CID 166850375) is 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid is O=C(O)CCSC[C@@H]1C[C@H](O)CCO1.
What is the InChIKey of 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is IZZHLSFXDWDVKN-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O4S/c10-7-1-3-13-8(5-7)6-14-4-2-9(11)12/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid?
3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 166850375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).