4-morpholin-4-ylbenzenecarbothioic S-acid

C11H13NO2S — CID 20689810

IUPAC4-morpholin-4-ylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C11H13NO2S/c13-11(15)9-1-3-10(4-2-9)12-5-7-14-8-6-12/h1-4H,5-8H2,(H,13,15)
InChIKeyRLGIVJUPSLWAJC-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.59
Rot. Bonds2

About 4-morpholin-4-ylbenzenecarbothioic S-acid

4-morpholin-4-ylbenzenecarbothioic S-acid (PubChem CID 20689810) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-morpholin-4-ylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-morpholin-4-ylbenzenecarbothioic S-acid
PubChem CID20689810
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-morpholin-4-ylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C11H13NO2S/c13-11(15)9-1-3-10(4-2-9)12-5-7-14-8-6-12/h1-4H,5-8H2,(H,13,15)
InChIKeyRLGIVJUPSLWAJC-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
3-methyl-1-(4-morpholin-4-ylphenyl)but-2-en-1-one
CID 146007688
4-morpholin-4-ylbenzenecarbothioamide
CID 2795360
4-[4-(1-fluoroethenyl)phenyl]morpholine
CID 125492138
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
2-(4-morpholin-4-ylbenzoyl)benzoic acid
CID 20536938
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
N'-[1-(4-morpholin-4-ylphenyl)ethenyl]cyclopropanecarbohydrazide
CID 2364025

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylbenzenecarbothioic S-acid?
The IUPAC name of 4-morpholin-4-ylbenzenecarbothioic S-acid (CID 20689810) is 4-morpholin-4-ylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-morpholin-4-ylbenzenecarbothioic S-acid?
The canonical SMILES for 4-morpholin-4-ylbenzenecarbothioic S-acid is O=C(S)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-morpholin-4-ylbenzenecarbothioic S-acid?
The InChIKey is RLGIVJUPSLWAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-11(15)9-1-3-10(4-2-9)12-5-7-14-8-6-12/h1-4H,5-8H2,(H,13,15).
What are the key properties of 4-morpholin-4-ylbenzenecarbothioic S-acid?
4-morpholin-4-ylbenzenecarbothioic S-acid has a molecular weight of 223.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbenzenecarbothioic S-acid is sourced from PubChem (CID 20689810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).