3-(1,4-thiazepan-4-yl)propanoic acid

C8H15NO2S — CID 61419192

IUPAC3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)CCN1CCCSCC1
InChIInChI=1S/C8H15NO2S/c10-8(11)2-4-9-3-1-6-12-7-5-9/h1-7H2,(H,10,11)
InChIKeyUWHJIRCGVIXQMY-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds3

About 3-(1,4-thiazepan-4-yl)propanoic acid

3-(1,4-thiazepan-4-yl)propanoic acid (PubChem CID 61419192) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)propanoic acid
PubChem CID61419192
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)CCN1CCCSCC1
InChIInChI=1S/C8H15NO2S/c10-8(11)2-4-9-3-1-6-12-7-5-9/h1-7H2,(H,10,11)
InChIKeyUWHJIRCGVIXQMY-UHFFFAOYSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
tert-butyl 3-(1,4-thiazepan-4-yl)propanoate
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3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid
CID 65054384
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
4-(4-piperidin-1-ylbutyl)thiomorpholine
CID 173179038
1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
CID 62630561
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042
3-(4,4-difluoroazepan-1-yl)propanoic acid
CID 115025049
3-(7-azaspiro[3.5]nonan-7-yl)propanoic acid
CID 126990330

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 3-(1,4-thiazepan-4-yl)propanoic acid (CID 61419192) is 3-(1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)propanoic acid is O=C(O)CCN1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is UWHJIRCGVIXQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c10-8(11)2-4-9-3-1-6-12-7-5-9/h1-7H2,(H,10,11).
What are the key properties of 3-(1,4-thiazepan-4-yl)propanoic acid?
3-(1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 61419192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).