2-sulfanylethyl 4-chlorobenzoate

C9H9ClO2S — CID 20559900

IUPAC2-sulfanylethyl 4-chlorobenzoate
SMILESO=C(OCCS)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c10-8-3-1-7(2-4-8)9(11)12-5-6-13/h1-4,13H,5-6H2
InChIKeyGUWZDDXWRDRUMS-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.43
Rot. Bonds3

About 2-sulfanylethyl 4-chlorobenzoate

2-sulfanylethyl 4-chlorobenzoate (PubChem CID 20559900) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-sulfanylethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-sulfanylethyl 4-chlorobenzoate
PubChem CID20559900
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-sulfanylethyl 4-chlorobenzoate
SMILESO=C(OCCS)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2S/c10-8-3-1-7(2-4-8)9(11)12-5-6-13/h1-4,13H,5-6H2
InChIKeyGUWZDDXWRDRUMS-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
hex-5-ynyl 4-chlorobenzoate
CID 154718815
3-phenylpropyl 4-chlorobenzoate
CID 576426
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
chloro 4-chlorobenzoate
CID 67325757
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 4-chlorobenzoate?
The IUPAC name of 2-sulfanylethyl 4-chlorobenzoate (CID 20559900) is 2-sulfanylethyl 4-chlorobenzoate.
What is the SMILES notation for 2-sulfanylethyl 4-chlorobenzoate?
The canonical SMILES for 2-sulfanylethyl 4-chlorobenzoate is O=C(OCCS)c1ccc(Cl)cc1.
What is the InChIKey of 2-sulfanylethyl 4-chlorobenzoate?
The InChIKey is GUWZDDXWRDRUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c10-8-3-1-7(2-4-8)9(11)12-5-6-13/h1-4,13H,5-6H2.
What are the key properties of 2-sulfanylethyl 4-chlorobenzoate?
2-sulfanylethyl 4-chlorobenzoate has a molecular weight of 216.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 4-chlorobenzoate is sourced from PubChem (CID 20559900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).