2-(thiomorpholine-4-carbonyl)benzoic acid

C12H13NO3S — CID 14298712

IUPAC2-(thiomorpholine-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H13NO3S/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyMIUSRJJLWRCYRW-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.57
Rot. Bonds2

About 2-(thiomorpholine-4-carbonyl)benzoic acid

2-(thiomorpholine-4-carbonyl)benzoic acid (PubChem CID 14298712) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(thiomorpholine-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(thiomorpholine-4-carbonyl)benzoic acid
PubChem CID14298712
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(thiomorpholine-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCSCC1
InChIInChI=1S/C12H13NO3S/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyMIUSRJJLWRCYRW-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
(2-pyrrolidin-1-ylphenyl)-thiomorpholin-4-ylmethanone
CID 168513754
thiomorpholin-4-yl-[2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 74234300
(4-bromophenyl)-[2-(thiomorpholine-4-carbonyl)phenyl]methanone
CID 55868160
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
(2-chlorophenyl)-(1,3-thiazolidin-3-yl)methanone
CID 122331936
(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 71918877
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925

Frequently Asked Questions

What is the IUPAC name of 2-(thiomorpholine-4-carbonyl)benzoic acid?
The IUPAC name of 2-(thiomorpholine-4-carbonyl)benzoic acid (CID 14298712) is 2-(thiomorpholine-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-(thiomorpholine-4-carbonyl)benzoic acid?
The canonical SMILES for 2-(thiomorpholine-4-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)N1CCSCC1.
What is the InChIKey of 2-(thiomorpholine-4-carbonyl)benzoic acid?
The InChIKey is MIUSRJJLWRCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 2-(thiomorpholine-4-carbonyl)benzoic acid?
2-(thiomorpholine-4-carbonyl)benzoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiomorpholine-4-carbonyl)benzoic acid is sourced from PubChem (CID 14298712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).