hexyl 2-hydroxy-4-methylsulfanylbutanoate

C11H22O3S — CID 10014278

IUPAChexyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-8-14-11(13)10(12)7-9-15-2/h10,12H,3-9H2,1-2H3
InChIKeyYWWBUZVHTWILSP-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.22
Rot. Bonds9

About hexyl 2-hydroxy-4-methylsulfanylbutanoate

hexyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10014278) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is hexyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namehexyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10014278
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namehexyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-8-14-11(13)10(12)7-9-15-2/h10,12H,3-9H2,1-2H3
InChIKeyYWWBUZVHTWILSP-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.22
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 hexyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of hexyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10014278) is hexyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for hexyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for hexyl 2-hydroxy-4-methylsulfanylbutanoate is CCCCCCOC(=O)C(O)CCSC.
What is the InChIKey of hexyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is YWWBUZVHTWILSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-4-5-6-8-14-11(13)10(12)7-9-15-2/h10,12H,3-9H2,1-2H3.
What are the key properties of hexyl 2-hydroxy-4-methylsulfanylbutanoate?
hexyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 234.36 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10014278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).