[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid

C12H15ClINO3S — CID 145267923

IUPAC[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid
SMILESClc1ccc(C[C@H]2COCCN2SI)cc1.O=CO
InChIInChI=1S/C11H13ClINOS.CH2O2/c12-10-3-1-9(2-4-10)7-11-8-15-6-5-14(11)16-13;2-1-3/h1-4,11H,5-8H2;1H,(H,2,3)/t11-;/m0./s1
InChIKeyKAZQMEFXCRNFIP-MERQFXBCSA-N
MW415.68 g/mol
LogP3.28
Rot. Bonds3

About [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid

[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid (PubChem CID 145267923) has the molecular formula C12H15ClINO3S and a molecular weight of 415.68 g/mol. Its IUPAC name is [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid.

Molecular Properties

Compound Name[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid
PubChem CID145267923
Molecular FormulaC12H15ClINO3S
Molecular Weight415.68 g/mol
Exact Mass414.95
IUPAC Name[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid
SMILESClc1ccc(C[C@H]2COCCN2SI)cc1.O=CO
InChIInChI=1S/C11H13ClINOS.CH2O2/c12-10-3-1-9(2-4-10)7-11-8-15-6-5-14(11)16-13;2-1-3/h1-4,11H,5-8H2;1H,(H,2,3)/t11-;/m0./s1
InChIKeyKAZQMEFXCRNFIP-MERQFXBCSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]morpholin-4-yl]cyclohexan-1-amine
CID 175191691
2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
CID 102604213
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-piperidin-4-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155765909
5-chloro-2-(3-ethylmorpholin-4-yl)benzaldehyde
CID 114843991
3-[(4-chlorophenyl)methyl]oxan-4-ol
CID 71649863
N-[[4-[(4-chlorophenyl)methyl]morpholin-3-yl]methyl]propan-1-amine
CID 83100002
2-[(3S)-3-benzylmorpholin-4-yl]ethanol
CID 175622792
(3R,4S)-3-[(4-chlorophenyl)methyl]oxane-4-thiol
CID 97169900
tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
[4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl]methanamine
CID 103038281
[4-(3-chloro-4-fluorophenyl)morpholin-3-yl]methanol
CID 117009219

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid?
The IUPAC name of [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid (CID 145267923) is [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid.
What is the SMILES notation for [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid?
The canonical SMILES for [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid is Clc1ccc(C[C@H]2COCCN2SI)cc1.O=CO.
What is the InChIKey of [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid?
The InChIKey is KAZQMEFXCRNFIP-MERQFXBCSA-N. The full InChI is InChI=1S/C11H13ClINOS.CH2O2/c12-10-3-1-9(2-4-10)7-11-8-15-6-5-14(11)16-13;2-1-3/h1-4,11H,5-8H2;1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid?
[(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid has a molecular weight of 415.68 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-chlorophenyl)methyl]morpholin-4-yl] thiohypoiodite;formic acid is sourced from PubChem (CID 145267923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).