S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate

C13H14ClNO3S — CID 2726464

IUPACS-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate
SMILESO=C(CSC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyKWUSBDNWUMSSRO-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.71
Rot. Bonds3

About S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate

S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate (PubChem CID 2726464) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate.

Molecular Properties

Compound NameS-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate
PubChem CID2726464
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC NameS-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate
SMILESO=C(CSC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2
InChIKeyKWUSBDNWUMSSRO-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271
[2-(4-nitrophenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 872333
(E)-1-(4-chlorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 2290884
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
1-(4-chlorophenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305907
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422
(4-chlorophenyl)-morpholin-4-ylmethanone;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174419120
(4-chlorophenyl)-(1,5,2-dioxazepan-2-yl)methanone
CID 141051954
4-(4-chlorophenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-oxobutanamide
CID 110305687
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate?
The IUPAC name of S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate (CID 2726464) is S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate.
What is the SMILES notation for S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate?
The canonical SMILES for S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate is O=C(CSC(=O)N1CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate?
The InChIKey is KWUSBDNWUMSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2.
What are the key properties of S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate?
S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate has a molecular weight of 299.78 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-chlorophenyl)-2-oxoethyl] morpholine-4-carbothioate is sourced from PubChem (CID 2726464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).