2-propoxyethyl 2-chloro-5-sulfanylbenzoate

C12H15ClO3S — CID 107018766

IUPAC2-propoxyethyl 2-chloro-5-sulfanylbenzoate
SMILESCCCOCCOC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-2-5-15-6-7-16-12(14)10-8-9(17)3-4-11(10)13/h3-4,8,17H,2,5-7H2,1H3
InChIKeyKCTQMZVIZQHIBN-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.21
Rot. Bonds6

About 2-propoxyethyl 2-chloro-5-sulfanylbenzoate

2-propoxyethyl 2-chloro-5-sulfanylbenzoate (PubChem CID 107018766) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-propoxyethyl 2-chloro-5-sulfanylbenzoate.

Molecular Properties

Compound Name2-propoxyethyl 2-chloro-5-sulfanylbenzoate
PubChem CID107018766
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name2-propoxyethyl 2-chloro-5-sulfanylbenzoate
SMILESCCCOCCOC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClO3S/c1-2-5-15-6-7-16-12(14)10-8-9(17)3-4-11(10)13/h3-4,8,17H,2,5-7H2,1H3
InChIKeyKCTQMZVIZQHIBN-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.21
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

pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
propyl 2,5-dichlorobenzoate
CID 43389536
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
2-propoxyethyl 3-chlorobenzoate
CID 71145499
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-chloro-5-sulfanylbenzoate?
The IUPAC name of 2-propoxyethyl 2-chloro-5-sulfanylbenzoate (CID 107018766) is 2-propoxyethyl 2-chloro-5-sulfanylbenzoate.
What is the SMILES notation for 2-propoxyethyl 2-chloro-5-sulfanylbenzoate?
The canonical SMILES for 2-propoxyethyl 2-chloro-5-sulfanylbenzoate is CCCOCCOC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-propoxyethyl 2-chloro-5-sulfanylbenzoate?
The InChIKey is KCTQMZVIZQHIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-2-5-15-6-7-16-12(14)10-8-9(17)3-4-11(10)13/h3-4,8,17H,2,5-7H2,1H3.
What are the key properties of 2-propoxyethyl 2-chloro-5-sulfanylbenzoate?
2-propoxyethyl 2-chloro-5-sulfanylbenzoate has a molecular weight of 274.77 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-chloro-5-sulfanylbenzoate is sourced from PubChem (CID 107018766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).