2-morpholin-4-ylcyclohexene-1-carbothioic S-acid

C11H17NO2S — CID 19800625

IUPAC2-morpholin-4-ylcyclohexene-1-carbothioic S-acid
SMILESO=C(S)C1=C(N2CCOCC2)CCCC1
InChIInChI=1S/C11H17NO2S/c13-11(15)9-3-1-2-4-10(9)12-5-7-14-8-6-12/h1-8H2,(H,13,15)
InChIKeyHSTXMUWWKUBQLT-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.60
Rot. Bonds2

About 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid

2-morpholin-4-ylcyclohexene-1-carbothioic S-acid (PubChem CID 19800625) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid.

Molecular Properties

Compound Name2-morpholin-4-ylcyclohexene-1-carbothioic S-acid
PubChem CID19800625
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-morpholin-4-ylcyclohexene-1-carbothioic S-acid
SMILESO=C(S)C1=C(N2CCOCC2)CCCC1
InChIInChI=1S/C11H17NO2S/c13-11(15)9-3-1-2-4-10(9)12-5-7-14-8-6-12/h1-8H2,(H,13,15)
InChIKeyHSTXMUWWKUBQLT-UHFFFAOYSA-N
XLogP1.60
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-1-(N-morpholinyl)cyclohexene
CID 12366496
2-Methyl-3-morpholin-4-ylcyclohex-2-en-1-one
CID 11127165
1-(2-Morpholin-4-ylcyclopenten-1-yl)ethanone
CID 13611354
2-Butanoyl-3-morpholin-4-ylcyclohex-2-en-1-one
CID 24044064
2-Morpholin-4-ylcyclohexene-1-carbaldehyde
CID 129910723

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid?
The IUPAC name of 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid (CID 19800625) is 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid.
What is the SMILES notation for 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid?
The canonical SMILES for 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid is O=C(S)C1=C(N2CCOCC2)CCCC1.
What is the InChIKey of 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid?
The InChIKey is HSTXMUWWKUBQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c13-11(15)9-3-1-2-4-10(9)12-5-7-14-8-6-12/h1-8H2,(H,13,15).
What are the key properties of 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid?
2-morpholin-4-ylcyclohexene-1-carbothioic S-acid has a molecular weight of 227.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylcyclohexene-1-carbothioic S-acid is sourced from PubChem (CID 19800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).