3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol

C13H17NOS — CID 169455965

IUPAC3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C13H17NOS/c16-10-2-4-12-3-1-5-13(11-12)14-6-8-15-9-7-14/h1-5,11,16H,6-10H2
InChIKeyRUEODHLXXZYLSM-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.47
Rot. Bonds3

About 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol

3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol (PubChem CID 169455965) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol
PubChem CID169455965
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol
SMILESSCC=Cc1cccc(N2CCOCC2)c1
InChIInChI=1S/C13H17NOS/c16-10-2-4-12-3-1-5-13(11-12)14-6-8-15-9-7-14/h1-5,11,16H,6-10H2
InChIKeyRUEODHLXXZYLSM-UHFFFAOYSA-N
XLogP2.47
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol (CID 169455965) is 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol is SCC=Cc1cccc(N2CCOCC2)c1.
What is the InChIKey of 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol?
The InChIKey is RUEODHLXXZYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c16-10-2-4-12-3-1-5-13(11-12)14-6-8-15-9-7-14/h1-5,11,16H,6-10H2.
What are the key properties of 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol?
3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol has a molecular weight of 235.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).