2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone

C16H16INOS — CID 138533636

IUPAC2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(Cc1ccc(I)c2ccccc12)N1CCSCC1
InChIInChI=1S/C16H16INOS/c17-15-6-5-12(13-3-1-2-4-14(13)15)11-16(19)18-7-9-20-10-8-18/h1-6H,7-11H2
InChIKeyDJIGXPVSDJREIE-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.56
Rot. Bonds2

About 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone

2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone (PubChem CID 138533636) has the molecular formula C16H16INOS and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone
PubChem CID138533636
Molecular FormulaC16H16INOS
Molecular Weight397.28 g/mol
Exact Mass397.00
IUPAC Name2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(Cc1ccc(I)c2ccccc12)N1CCSCC1
InChIInChI=1S/C16H16INOS/c17-15-6-5-12(13-3-1-2-4-14(13)15)11-16(19)18-7-9-20-10-8-18/h1-6H,7-11H2
InChIKeyDJIGXPVSDJREIE-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone
CID 81318157
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264
2-iodo-1-thiomorpholin-4-ylethanone
CID 163792148
2-naphthalen-1-yl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510652
2-(7-methoxyquinolin-4-yl)-1-thiomorpholin-4-ylethanone
CID 157041033
naphthalen-1-yl thiomorpholine-4-carboxylate
CID 138533444
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
2-(4-piperidin-1-ylphenyl)-1-thiomorpholin-4-ylethanone
CID 125472611
[4-(2-oxo-2-thiomorpholin-4-ylethoxy)phenyl]boronic acid
CID 67452037
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-naphthalen-1-ylethanone
CID 80702768
2-indol-1-yl-1-thiomorpholin-4-ylethanone
CID 87040837

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone (CID 138533636) is 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone is O=C(Cc1ccc(I)c2ccccc12)N1CCSCC1.
What is the InChIKey of 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone?
The InChIKey is DJIGXPVSDJREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INOS/c17-15-6-5-12(13-3-1-2-4-14(13)15)11-16(19)18-7-9-20-10-8-18/h1-6H,7-11H2.
What are the key properties of 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone?
2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone has a molecular weight of 397.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 138533636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).