butyl 2-hydroxy-4-methylsulfanylbutanoate

C9H18O3S — CID 10398081

IUPACbutyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C9H18O3S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8,10H,3-7H2,1-2H3
InChIKeyHDRBEJJTIWFCEK-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds7

About butyl 2-hydroxy-4-methylsulfanylbutanoate

butyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 10398081) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is butyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID10398081
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namebutyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(O)CCSC
InChIInChI=1S/C9H18O3S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8,10H,3-7H2,1-2H3
InChIKeyHDRBEJJTIWFCEK-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.44
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 butyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of butyl 2-hydroxy-4-methylsulfanylbutanoate (CID 10398081) is butyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for butyl 2-hydroxy-4-methylsulfanylbutanoate is CCCCOC(=O)C(O)CCSC.
What is the InChIKey of butyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is HDRBEJJTIWFCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-4-6-12-9(11)8(10)5-7-13-2/h8,10H,3-7H2,1-2H3.
What are the key properties of butyl 2-hydroxy-4-methylsulfanylbutanoate?
butyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 206.31 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 10398081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).