(1-methoxy-3-sulfanylpropan-2-yl) propanoate

C7H14O3S — CID 23519253

IUPAC(1-methoxy-3-sulfanylpropan-2-yl) propanoate
SMILESCCC(=O)OC(CS)COC
InChIInChI=1S/C7H14O3S/c1-3-7(8)10-6(5-11)4-9-2/h6,11H,3-5H2,1-2H3
InChIKeyNRGMSMYDVJUPIQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.88
Rot. Bonds5

About (1-methoxy-3-sulfanylpropan-2-yl) propanoate

(1-methoxy-3-sulfanylpropan-2-yl) propanoate (PubChem CID 23519253) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (1-methoxy-3-sulfanylpropan-2-yl) propanoate.

Molecular Properties

Compound Name(1-methoxy-3-sulfanylpropan-2-yl) propanoate
PubChem CID23519253
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(1-methoxy-3-sulfanylpropan-2-yl) propanoate
SMILESCCC(=O)OC(CS)COC
InChIInChI=1S/C7H14O3S/c1-3-7(8)10-6(5-11)4-9-2/h6,11H,3-5H2,1-2H3
InChIKeyNRGMSMYDVJUPIQ-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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-1-methoxypentan-2-yl) propanoate
CID 173082808
(2S)-2,3-dimethoxypropane-1-thiol
CID 6540412
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
(1-heptadecoxy-3-hydroxypropan-2-yl) propanoate
CID 164503226
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
4-methoxybutan-2-yl propanoate
CID 145115324
[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
CID 102060620
[(2S)-2-decanoyloxy-3-sulfanylpropoxy]-dihydroxy-(2-hydroxyethoxy)phosphanium
CID 59910181
[(2R)-3-[hydroxy(2-sulfanylethoxy)phosphoryl]oxy-2-propanoyloxypropyl] propanoate
CID 59266682
3-propanoyloxybutan-2-yl propanoate
CID 14494224
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-sulfanylpropan-2-yl) propanoate?
The IUPAC name of (1-methoxy-3-sulfanylpropan-2-yl) propanoate (CID 23519253) is (1-methoxy-3-sulfanylpropan-2-yl) propanoate.
What is the SMILES notation for (1-methoxy-3-sulfanylpropan-2-yl) propanoate?
The canonical SMILES for (1-methoxy-3-sulfanylpropan-2-yl) propanoate is CCC(=O)OC(CS)COC.
What is the InChIKey of (1-methoxy-3-sulfanylpropan-2-yl) propanoate?
The InChIKey is NRGMSMYDVJUPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-7(8)10-6(5-11)4-9-2/h6,11H,3-5H2,1-2H3.
What are the key properties of (1-methoxy-3-sulfanylpropan-2-yl) propanoate?
(1-methoxy-3-sulfanylpropan-2-yl) propanoate 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 (1-methoxy-3-sulfanylpropan-2-yl) propanoate is sourced from PubChem (CID 23519253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).