1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C15H23NO4S — CID 174881668

IUPAC1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(C2NCCSC2(C)C)C1
InChIInChI=1S/C15H23NO4S/c1-13(2)10(16-7-8-21-13)15(12(19)20)6-4-5-14(3,9-15)11(17)18/h4-5,10,16H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDIOXXFGWTFJBBS-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.98
Rot. Bonds3

About 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 174881668) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID174881668
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(C2NCCSC2(C)C)C1
InChIInChI=1S/C15H23NO4S/c1-13(2)10(16-7-8-21-13)15(12(19)20)6-4-5-14(3,9-15)11(17)18/h4-5,10,16H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDIOXXFGWTFJBBS-UHFFFAOYSA-N
XLogP1.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylthiomorpholine-3-carboxylic acid
CID 13127852
3-methyl-1-sulfanylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150252255
3-methyl-1-propan-2-ylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150580492
1-(2-bromophenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 150841991
1-cyclopropylcyclopent-3-ene-1-carboxylic acid
CID 155943484
carbonic acid;2,2-dimethyl-1,3-thiazolidine
CID 67913382
2,3-dimethylthiomorpholin-2-amine
CID 174486373
1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 175272598
1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 138040476
(1S,4R)-4-amino-1-methylcyclopent-2-ene-1-carboxylic acid;hydrochloride
CID 68909507
(4S)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride
CID 21149485
tert-butyl 2,3-dimethylthiomorpholine-2-carboxylate
CID 174440995

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 174881668) is 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(C(=O)O)(C2NCCSC2(C)C)C1.
What is the InChIKey of 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is DIOXXFGWTFJBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-13(2)10(16-7-8-21-13)15(12(19)20)6-4-5-14(3,9-15)11(17)18/h4-5,10,16H,6-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylthiomorpholin-3-yl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 174881668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).