3-methoxypropyl 2-sulfanylpropanoate

C7H14O3S — CID 107018238

IUPAC3-methoxypropyl 2-sulfanylpropanoate
SMILESCOCCCOC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-6(11)7(8)10-5-3-4-9-2/h6,11H,3-5H2,1-2H3
InChIKeyKPNPZNQIZUWFHG-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.88
Rot. Bonds5

About 3-methoxypropyl 2-sulfanylpropanoate

3-methoxypropyl 2-sulfanylpropanoate (PubChem CID 107018238) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-methoxypropyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name3-methoxypropyl 2-sulfanylpropanoate
PubChem CID107018238
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-methoxypropyl 2-sulfanylpropanoate
SMILESCOCCCOC(=O)C(C)S
InChIInChI=1S/C7H14O3S/c1-6(11)7(8)10-5-3-4-9-2/h6,11H,3-5H2,1-2H3
InChIKeyKPNPZNQIZUWFHG-UHFFFAOYSA-N
XLogP0.88
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
CID 107019121
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
6-methoxyhexyl 2-methylpropanoate
CID 135199835
3-methoxypropyl 2-amino-3-hydroxybutanoate
CID 61277179
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
2-fluoroethyl 2-sulfanylpropanoate
CID 154185031
2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500
3-methoxypropyl 3-amino-2-methoxypropanoate
CID 106109463
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
3-(2-methoxyethoxy)propyl 3-amino-2-methylbutanoate
CID 103403540

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-sulfanylpropanoate?
The IUPAC name of 3-methoxypropyl 2-sulfanylpropanoate (CID 107018238) is 3-methoxypropyl 2-sulfanylpropanoate.
What is the SMILES notation for 3-methoxypropyl 2-sulfanylpropanoate?
The canonical SMILES for 3-methoxypropyl 2-sulfanylpropanoate is COCCCOC(=O)C(C)S.
What is the InChIKey of 3-methoxypropyl 2-sulfanylpropanoate?
The InChIKey is KPNPZNQIZUWFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(11)7(8)10-5-3-4-9-2/h6,11H,3-5H2,1-2H3.
What are the key properties of 3-methoxypropyl 2-sulfanylpropanoate?
3-methoxypropyl 2-sulfanylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-sulfanylpropanoate is sourced from PubChem (CID 107018238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).