1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone

C12H12INO2S — CID 130430011

IUPAC1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1cccc(I)c1
InChIInChI=1S/C12H12INO2S/c13-10-3-1-2-9(8-10)11(15)12(17)14-4-6-16-7-5-14/h1-3,8H,4-7H2
InChIKeyNLGDHXJIHQGXTA-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.13
Rot. Bonds2

About 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone

1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (PubChem CID 130430011) has the molecular formula C12H12INO2S and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
PubChem CID130430011
Molecular FormulaC12H12INO2S
Molecular Weight361.20 g/mol
Exact Mass360.96
IUPAC Name1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCOCC1)c1cccc(I)c1
InChIInChI=1S/C12H12INO2S/c13-10-3-1-2-9(8-10)11(15)12(17)14-4-6-16-7-5-14/h1-3,8H,4-7H2
InChIKeyNLGDHXJIHQGXTA-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The IUPAC name of 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone (CID 130430011) is 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone.
What is the SMILES notation for 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The canonical SMILES for 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is O=C(C(=S)N1CCOCC1)c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
The InChIKey is NLGDHXJIHQGXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO2S/c13-10-3-1-2-9(8-10)11(15)12(17)14-4-6-16-7-5-14/h1-3,8H,4-7H2.
What are the key properties of 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone?
1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone has a molecular weight of 361.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-2-morpholin-4-yl-2-sulfanylideneethanone is sourced from PubChem (CID 130430011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).