3-methoxypropyl 2-(4-sulfanylphenyl)acetate

C12H16O3S — CID 107018241

IUPAC3-methoxypropyl 2-(4-sulfanylphenyl)acetate
SMILESCOCCCOC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16O3S/c1-14-7-2-8-15-12(13)9-10-3-5-11(16)6-4-10/h3-6,16H,2,7-9H2,1H3
InChIKeyPIZGPSRPIGZBOR-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.10
Rot. Bonds6

About 3-methoxypropyl 2-(4-sulfanylphenyl)acetate

3-methoxypropyl 2-(4-sulfanylphenyl)acetate (PubChem CID 107018241) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-methoxypropyl 2-(4-sulfanylphenyl)acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-(4-sulfanylphenyl)acetate
PubChem CID107018241
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-methoxypropyl 2-(4-sulfanylphenyl)acetate
SMILESCOCCCOC(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H16O3S/c1-14-7-2-8-15-12(13)9-10-3-5-11(16)6-4-10/h3-6,16H,2,7-9H2,1H3
InChIKeyPIZGPSRPIGZBOR-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.10
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-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
2,3-dimethoxypropyl 2-(4-methylphenyl)acetate
CID 166156189
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
3-(2-methoxyethoxy)propyl 2-[2-(aminomethyl)phenyl]acetate
CID 103403216
3-methoxypropyl 5-acetylfuran-2-carboxylate
CID 90295960
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-(4-sulfanylphenyl)acetate?
The IUPAC name of 3-methoxypropyl 2-(4-sulfanylphenyl)acetate (CID 107018241) is 3-methoxypropyl 2-(4-sulfanylphenyl)acetate.
What is the SMILES notation for 3-methoxypropyl 2-(4-sulfanylphenyl)acetate?
The canonical SMILES for 3-methoxypropyl 2-(4-sulfanylphenyl)acetate is COCCCOC(=O)Cc1ccc(S)cc1.
What is the InChIKey of 3-methoxypropyl 2-(4-sulfanylphenyl)acetate?
The InChIKey is PIZGPSRPIGZBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-14-7-2-8-15-12(13)9-10-3-5-11(16)6-4-10/h3-6,16H,2,7-9H2,1H3.
What are the key properties of 3-methoxypropyl 2-(4-sulfanylphenyl)acetate?
3-methoxypropyl 2-(4-sulfanylphenyl)acetate has a molecular weight of 240.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-(4-sulfanylphenyl)acetate is sourced from PubChem (CID 107018241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).