(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid

C10H18O4S2 — CID 18655136

IUPAC(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid
SMILESCCCSC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C10H18O4S2/c1-3-4-16-6-8(9(11)12)14-10(13)7(2)5-15/h7-8,15H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyOKFASFDGNYCWFZ-SFYZADRCSA-N
MW266.38 g/mol
LogP1.69
Rot. Bonds8

About (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid

(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid (PubChem CID 18655136) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid
PubChem CID18655136
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid
SMILESCCCSC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C10H18O4S2/c1-3-4-16-6-8(9(11)12)14-10(13)7(2)5-15/h7-8,15H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyOKFASFDGNYCWFZ-SFYZADRCSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid (CID 18655136) is (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid is CCCSC[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid?
The InChIKey is OKFASFDGNYCWFZ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-3-4-16-6-8(9(11)12)14-10(13)7(2)5-15/h7-8,15H,3-6H2,1-2H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid?
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid has a molecular weight of 266.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid is sourced from PubChem (CID 18655136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).