2-propoxyethyl 2-sulfanylbenzoate

C12H16O3S — CID 107018768

IUPAC2-propoxyethyl 2-sulfanylbenzoate
SMILESCCCOCCOC(=O)c1ccccc1S
InChIInChI=1S/C12H16O3S/c1-2-7-14-8-9-15-12(13)10-5-3-4-6-11(10)16/h3-6,16H,2,7-9H2,1H3
InChIKeyXPJQLFQBZNEVCI-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.56
Rot. Bonds6

About 2-propoxyethyl 2-sulfanylbenzoate

2-propoxyethyl 2-sulfanylbenzoate (PubChem CID 107018768) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-propoxyethyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 2-sulfanylbenzoate
PubChem CID107018768
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-propoxyethyl 2-sulfanylbenzoate
SMILESCCCOCCOC(=O)c1ccccc1S
InChIInChI=1S/C12H16O3S/c1-2-7-14-8-9-15-12(13)10-5-3-4-6-11(10)16/h3-6,16H,2,7-9H2,1H3
InChIKeyXPJQLFQBZNEVCI-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
2-propoxyethyl 2-chloro-5-sulfanylbenzoate
CID 107018766
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984
propyl 2-propan-2-yloxybenzoate
CID 82186328
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
2-nonoxyethyl 2-methylbenzoate
CID 140608638
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-sulfanylbenzoate?
The IUPAC name of 2-propoxyethyl 2-sulfanylbenzoate (CID 107018768) is 2-propoxyethyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-propoxyethyl 2-sulfanylbenzoate?
The canonical SMILES for 2-propoxyethyl 2-sulfanylbenzoate is CCCOCCOC(=O)c1ccccc1S.
What is the InChIKey of 2-propoxyethyl 2-sulfanylbenzoate?
The InChIKey is XPJQLFQBZNEVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-7-14-8-9-15-12(13)10-5-3-4-6-11(10)16/h3-6,16H,2,7-9H2,1H3.
What are the key properties of 2-propoxyethyl 2-sulfanylbenzoate?
2-propoxyethyl 2-sulfanylbenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-sulfanylbenzoate is sourced from PubChem (CID 107018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).