O-methyl 3-hydroxybutanethioate

C5H10O2S — CID 87475263

IUPACO-methyl 3-hydroxybutanethioate
SMILESCOC(=S)CC(C)O
InChIInChI=1S/C5H10O2S/c1-4(6)3-5(8)7-2/h4,6H,3H2,1-2H3
InChIKeyVRMVMCJXEGOTFX-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.73
Rot. Bonds2

About O-methyl 3-hydroxybutanethioate

O-methyl 3-hydroxybutanethioate (PubChem CID 87475263) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is O-methyl 3-hydroxybutanethioate.

Molecular Properties

Compound NameO-methyl 3-hydroxybutanethioate
PubChem CID87475263
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameO-methyl 3-hydroxybutanethioate
SMILESCOC(=S)CC(C)O
InChIInChI=1S/C5H10O2S/c1-4(6)3-5(8)7-2/h4,6H,3H2,1-2H3
InChIKeyVRMVMCJXEGOTFX-UHFFFAOYSA-N
XLogP0.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.73
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 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
tert-butyl 3-hydroxybutanedithioate
CID 134988721
(3-hydroxy-1-methoxybutylidene)-oxidooxidanium
CID 141023524
O-methyl 2-(2-methoxy-2-sulfanylideneethoxy)ethanethioate
CID 139975522
O-methyl 2-aminoethanethioate
CID 140974503
CID 90459779
CID 90459779
methoxymethane;propane-1,2-diol
CID 23435252
potassium 3-hydroxy-N-oxidobutanamide
CID 130127613
O-ethyl butanethioate;ethyl 3-hydroxybutanoate
CID 175802276
potassium (3R)-3-hydroxybutanoate
CID 23704427
potassium 4-hydroxy-2-oxopentanoate
CID 169441902

Frequently Asked Questions

What is the IUPAC name of O-methyl 3-hydroxybutanethioate?
The IUPAC name of O-methyl 3-hydroxybutanethioate (CID 87475263) is O-methyl 3-hydroxybutanethioate.
What is the SMILES notation for O-methyl 3-hydroxybutanethioate?
The canonical SMILES for O-methyl 3-hydroxybutanethioate is COC(=S)CC(C)O.
What is the InChIKey of O-methyl 3-hydroxybutanethioate?
The InChIKey is VRMVMCJXEGOTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-4(6)3-5(8)7-2/h4,6H,3H2,1-2H3.
What are the key properties of O-methyl 3-hydroxybutanethioate?
O-methyl 3-hydroxybutanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-hydroxybutanethioate is sourced from PubChem (CID 87475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).