pentyl 2-hydroxy-4-methylsulfanylbutanoate

C10H20O3S — CID 10036420

IUPACpentyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C10H20O3S/c1-3-4-5-7-13-10(12)9(11)6-8-14-2/h9,11H,3-8H2,1-2H3
InChIKeyJFANVEYKDLUTDQ-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.83
Rot. Bonds8

About pentyl 2-hydroxy-4-methylsulfanylbutanoate

pentyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10036420) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is pentyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepentyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10036420
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namepentyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C10H20O3S/c1-3-4-5-7-13-10(12)9(11)6-8-14-2/h9,11H,3-8H2,1-2H3
InChIKeyJFANVEYKDLUTDQ-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
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 pentyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of pentyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10036420) is pentyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for pentyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for pentyl 2-hydroxy-4-methylsulfanylbutanoate is CCCCCOC(=O)C(O)CCSC.
What is the InChIKey of pentyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is JFANVEYKDLUTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-3-4-5-7-13-10(12)9(11)6-8-14-2/h9,11H,3-8H2,1-2H3.
What are the key properties of pentyl 2-hydroxy-4-methylsulfanylbutanoate?
pentyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 220.33 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10036420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).