3-methoxypropyl 4-sulfanylbenzoate

C11H14O3S — CID 107018239

IUPAC3-methoxypropyl 4-sulfanylbenzoate
SMILESCOCCCOC(=O)c1ccc(S)cc1
InChIInChI=1S/C11H14O3S/c1-13-7-2-8-14-11(12)9-3-5-10(15)6-4-9/h3-6,15H,2,7-8H2,1H3
InChIKeyMTGMWRCMIXRDLI-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.17
Rot. Bonds5

About 3-methoxypropyl 4-sulfanylbenzoate

3-methoxypropyl 4-sulfanylbenzoate (PubChem CID 107018239) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methoxypropyl 4-sulfanylbenzoate.

Molecular Properties

Compound Name3-methoxypropyl 4-sulfanylbenzoate
PubChem CID107018239
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-methoxypropyl 4-sulfanylbenzoate
SMILESCOCCCOC(=O)c1ccc(S)cc1
InChIInChI=1S/C11H14O3S/c1-13-7-2-8-14-11(12)9-3-5-10(15)6-4-9/h3-6,15H,2,7-8H2,1H3
InChIKeyMTGMWRCMIXRDLI-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.17
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

4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
CID 167610657
3-methoxypropyl 2-(4-sulfanylphenyl)acetate
CID 107018241
3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
CID 122550535
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
5-formyloxypentyl 4-(4-methoxybutoxy)benzoate
CID 90194224
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
bis(3-trimethylsilyloxypropyl) benzene-1,4-dicarboxylate
CID 11502797

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-sulfanylbenzoate?
The IUPAC name of 3-methoxypropyl 4-sulfanylbenzoate (CID 107018239) is 3-methoxypropyl 4-sulfanylbenzoate.
What is the SMILES notation for 3-methoxypropyl 4-sulfanylbenzoate?
The canonical SMILES for 3-methoxypropyl 4-sulfanylbenzoate is COCCCOC(=O)c1ccc(S)cc1.
What is the InChIKey of 3-methoxypropyl 4-sulfanylbenzoate?
The InChIKey is MTGMWRCMIXRDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-13-7-2-8-14-11(12)9-3-5-10(15)6-4-9/h3-6,15H,2,7-8H2,1H3.
What are the key properties of 3-methoxypropyl 4-sulfanylbenzoate?
3-methoxypropyl 4-sulfanylbenzoate has a molecular weight of 226.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-sulfanylbenzoate is sourced from PubChem (CID 107018239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).