4-[(3-ethynylphenyl)methyl]thiomorpholine

C13H15NS — CID 145321130

IUPAC4-[(3-ethynylphenyl)methyl]thiomorpholine
SMILESC#Cc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C13H15NS/c1-2-12-4-3-5-13(10-12)11-14-6-8-15-9-7-14/h1,3-5,10H,6-9,11H2
InChIKeyNQTSCCLHADLYTG-UHFFFAOYSA-N
MW217.34 g/mol
LogP2.22
Rot. Bonds2

About 4-[(3-ethynylphenyl)methyl]thiomorpholine

4-[(3-ethynylphenyl)methyl]thiomorpholine (PubChem CID 145321130) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-[(3-ethynylphenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(3-ethynylphenyl)methyl]thiomorpholine
PubChem CID145321130
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name4-[(3-ethynylphenyl)methyl]thiomorpholine
SMILESC#Cc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C13H15NS/c1-2-12-4-3-5-13(10-12)11-14-6-8-15-9-7-14/h1,3-5,10H,6-9,11H2
InChIKeyNQTSCCLHADLYTG-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylphenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(3-ethynylphenyl)methyl]thiomorpholine (CID 145321130) is 4-[(3-ethynylphenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(3-ethynylphenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(3-ethynylphenyl)methyl]thiomorpholine is C#Cc1cccc(CN2CCSCC2)c1.
What is the InChIKey of 4-[(3-ethynylphenyl)methyl]thiomorpholine?
The InChIKey is NQTSCCLHADLYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-2-12-4-3-5-13(10-12)11-14-6-8-15-9-7-14/h1,3-5,10H,6-9,11H2.
What are the key properties of 4-[(3-ethynylphenyl)methyl]thiomorpholine?
4-[(3-ethynylphenyl)methyl]thiomorpholine has a molecular weight of 217.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylphenyl)methyl]thiomorpholine is sourced from PubChem (CID 145321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).