1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid

C8H13NO2S — CID 86692791

IUPAC1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N2CCSCC2)CC1
InChIInChI=1S/C8H13NO2S/c10-7(11)8(1-2-8)9-3-5-12-6-4-9/h1-6H2,(H,10,11)
InChIKeySMIQSRHNBAAZOE-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.65
Rot. Bonds2

About 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid

1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid (PubChem CID 86692791) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid
PubChem CID86692791
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N2CCSCC2)CC1
InChIInChI=1S/C8H13NO2S/c10-7(11)8(1-2-8)9-3-5-12-6-4-9/h1-6H2,(H,10,11)
InChIKeySMIQSRHNBAAZOE-UHFFFAOYSA-N
XLogP0.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoic acid
CID 175186056
3,4-Dimethylthiomorpholine-3-carboxylic acid
CID 54399884
2,2,4-Trimethyl-thiomorpholine-3-carboxylic acid
CID 59736112
(3S)-4-tert-butyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 69886883
(3S)-2,2,4-trimethylthiomorpholine-3-carboxylic acid
CID 69887084
1-Thiomorpholinocyclopropanecarboxylic acid sodium salt
CID 89755390
4,6,6-Trimethylthiomorpholine-3-carboxylic acid
CID 118119873
2,3,4-Trimethylthiomorpholine-3-carboxylic acid
CID 151745777
Sodium;hydride;1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid
CID 173516822
3-Methyl-2-thiomorpholin-4-ylbutanoic acid
CID 43102561
2-(Thiomorpholin-4-yl)butanoic acid
CID 43808976
4-(Diethylamino)thiane-4-carboxylic acid
CID 61336410

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid (CID 86692791) is 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid is O=C(O)C1(N2CCSCC2)CC1.
What is the InChIKey of 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid?
The InChIKey is SMIQSRHNBAAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c10-7(11)8(1-2-8)9-3-5-12-6-4-9/h1-6H2,(H,10,11).
What are the key properties of 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid?
1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid has a molecular weight of 187.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86692791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).