2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine

C13H18INS — CID 115666613

IUPAC2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine
SMILESCCC1CN(Cc2ccc(I)cc2)CCS1
InChIInChI=1S/C13H18INS/c1-2-13-10-15(7-8-16-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyIHQWWGLAABZPTP-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.62
Rot. Bonds3

About 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine

2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine (PubChem CID 115666613) has the molecular formula C13H18INS and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine
PubChem CID115666613
Molecular FormulaC13H18INS
Molecular Weight347.27 g/mol
Exact Mass347.02
IUPAC Name2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine
SMILESCCC1CN(Cc2ccc(I)cc2)CCS1
InChIInChI=1S/C13H18INS/c1-2-13-10-15(7-8-16-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyIHQWWGLAABZPTP-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine?
The IUPAC name of 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine (CID 115666613) is 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine.
What is the SMILES notation for 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine?
The canonical SMILES for 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine is CCC1CN(Cc2ccc(I)cc2)CCS1.
What is the InChIKey of 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine?
The InChIKey is IHQWWGLAABZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INS/c1-2-13-10-15(7-8-16-13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine?
2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine has a molecular weight of 347.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine is sourced from PubChem (CID 115666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).