methyl 4-butylsulfanyl-2-hydroxybutanoate

C9H18O3S — CID 154647598

IUPACmethyl 4-butylsulfanyl-2-hydroxybutanoate
SMILESCCCCSCCC(O)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKeyITXFSKYVGCIXMM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.44
Rot. Bonds7

About methyl 4-butylsulfanyl-2-hydroxybutanoate

methyl 4-butylsulfanyl-2-hydroxybutanoate (PubChem CID 154647598) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 4-butylsulfanyl-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-butylsulfanyl-2-hydroxybutanoate
PubChem CID154647598
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 4-butylsulfanyl-2-hydroxybutanoate
SMILESCCCCSCCC(O)C(=O)OC
InChIInChI=1S/C9H18O3S/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKeyITXFSKYVGCIXMM-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 methyl 4-butylsulfanyl-2-hydroxybutanoate?
The IUPAC name of methyl 4-butylsulfanyl-2-hydroxybutanoate (CID 154647598) is methyl 4-butylsulfanyl-2-hydroxybutanoate.
What is the SMILES notation for methyl 4-butylsulfanyl-2-hydroxybutanoate?
The canonical SMILES for methyl 4-butylsulfanyl-2-hydroxybutanoate is CCCCSCCC(O)C(=O)OC.
What is the InChIKey of methyl 4-butylsulfanyl-2-hydroxybutanoate?
The InChIKey is ITXFSKYVGCIXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 4-butylsulfanyl-2-hydroxybutanoate?
methyl 4-butylsulfanyl-2-hydroxybutanoate 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 methyl 4-butylsulfanyl-2-hydroxybutanoate is sourced from PubChem (CID 154647598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).