methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate

C7H14O3S — CID 160963713

IUPACmethyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate
SMILESC=S(C)CCC(O)C(=O)OC
InChIInChI=1S/C7H14O3S/c1-10-7(9)6(8)4-5-11(2)3/h6,8H,2,4-5H2,1,3H3
InChIKeyGUIYUXMQWPWLII-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.24
Rot. Bonds4

About methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate

methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate (PubChem CID 160963713) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate
PubChem CID160963713
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namemethyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate
SMILESC=S(C)CCC(O)C(=O)OC
InChIInChI=1S/C7H14O3S/c1-10-7(9)6(8)4-5-11(2)3/h6,8H,2,4-5H2,1,3H3
InChIKeyGUIYUXMQWPWLII-UHFFFAOYSA-N
XLogP0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxypentanoate
CID 543619
methyl 4-bromo-2-hydroxybutanoate
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dimethyl 2-hydroxyhexanedioate
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CID 92975324
methyl 5-chloro-2-hydroxypentanoate
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methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methanol;methyl 2,3-dihydroxypropanoate
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CID 71336808
methyl 2,5-dihydroxyoct-6-ynoate
CID 88767586
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate?
The IUPAC name of methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate (CID 160963713) is methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate?
The canonical SMILES for methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate is C=S(C)CCC(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate?
The InChIKey is GUIYUXMQWPWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-10-7(9)6(8)4-5-11(2)3/h6,8H,2,4-5H2,1,3H3.
What are the key properties of methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate?
methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate has a molecular weight of 178.25 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[methyl(methylidene)-λ4-sulfanyl]butanoate is sourced from PubChem (CID 160963713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).