4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid

C10H17NO2S — CID 114473231

IUPAC4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid
SMILESC=C(C)CCN1CCSCC1C(=O)O
InChIInChI=1S/C10H17NO2S/c1-8(2)3-4-11-5-6-14-7-9(11)10(12)13/h9H,1,3-7H2,2H3,(H,12,13)
InChIKeyNXRYUDMWQXGYEN-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.45
Rot. Bonds4

About 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid

4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid (PubChem CID 114473231) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid
PubChem CID114473231
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid
SMILESC=C(C)CCN1CCSCC1C(=O)O
InChIInChI=1S/C10H17NO2S/c1-8(2)3-4-11-5-6-14-7-9(11)10(12)13/h9H,1,3-7H2,2H3,(H,12,13)
InChIKeyNXRYUDMWQXGYEN-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905755
4-[3-(dimethylamino)propyl]thiomorpholine-3-carboxylic acid
CID 114525954
4-pent-4-enylthiomorpholine-3-carboxylic acid
CID 82906566
4-(3-methylsulfonylpropyl)thiomorpholine-3-carboxylic acid
CID 82905864
4-[2-(2-methoxyethoxy)ethyl]thiomorpholine-3-carboxylic acid
CID 82909368
4-(2-morpholin-4-ylethyl)thiomorpholine-3-carboxylic acid
CID 82906797
4-(2-propylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727669
4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
CID 106727671
4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
CID 82906395
3-(3-sulfanylidenebutyl)-1,3-thiazolidine-4-carboxylic acid
CID 163983745
4-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiomorpholine-3-carboxylic acid
CID 82909197
4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
CID 82906580

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid (CID 114473231) is 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid is C=C(C)CCN1CCSCC1C(=O)O.
What is the InChIKey of 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid?
The InChIKey is NXRYUDMWQXGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8(2)3-4-11-5-6-14-7-9(11)10(12)13/h9H,1,3-7H2,2H3,(H,12,13).
What are the key properties of 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid?
4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid has a molecular weight of 215.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 114473231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).