4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

C14H16BrNO4S — CID 78979907

IUPAC4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4S/c15-10-2-1-3-11(8-10)20-6-4-13(17)16-5-7-21-9-12(16)14(18)19/h1-3,8,12H,4-7,9H2,(H,18,19)
InChIKeyJSNUZFKBMQWIHG-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.25
Rot. Bonds5

About 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid

4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979907) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979907
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4S/c15-10-2-1-3-11(8-10)20-6-4-13(17)16-5-7-21-9-12(16)14(18)19/h1-3,8,12H,4-7,9H2,(H,18,19)
InChIKeyJSNUZFKBMQWIHG-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
3-[3-(3,4-dichlorophenoxy)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359588
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468269
4-[3-(2-chlorophenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 78980263
4-[3-(3-bromophenoxy)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061582
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid (CID 78979907) is 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)CCOc1cccc(Br)c1.
What is the InChIKey of 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is JSNUZFKBMQWIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-10-2-1-3-11(8-10)20-6-4-13(17)16-5-7-21-9-12(16)14(18)19/h1-3,8,12H,4-7,9H2,(H,18,19).
What are the key properties of 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid?
4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenoxy)propanoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).