(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite

C24H30FIN2O2S2 — CID 163402146

IUPAC(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite
SMILESC[C@H]1CC[C@@H](SCCNSI)CO1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C8H16INOS2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-7-2-3-8(6-11-7)12-5-4-10-13-9/h1-8,11,16H,9-10H2;7-8,10H,2-6H2,1H3/t16-;7-,8+/m00/s1
InChIKeySBNXITDQODBING-OCNXMCDBSA-N
MW588.55 g/mol
LogP5.80
Rot. Bonds7

About (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite

(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite (PubChem CID 163402146) has the molecular formula C24H30FIN2O2S2 and a molecular weight of 588.55 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite
PubChem CID163402146
Molecular FormulaC24H30FIN2O2S2
Molecular Weight588.55 g/mol
Exact Mass588.08
IUPAC Name(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite
SMILESC[C@H]1CC[C@@H](SCCNSI)CO1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C8H16INOS2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-7-2-3-8(6-11-7)12-5-4-10-13-9/h1-8,11,16H,9-10H2;7-8,10H,2-6H2,1H3/t16-;7-,8+/m00/s1
InChIKeySBNXITDQODBING-OCNXMCDBSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite?
The IUPAC name of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite (CID 163402146) is (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite is C[C@H]1CC[C@@H](SCCNSI)CO1.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite?
The InChIKey is SBNXITDQODBING-OCNXMCDBSA-N. The full InChI is InChI=1S/C16H14FNO.C8H16INOS2/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-7-2-3-8(6-11-7)12-5-4-10-13-9/h1-8,11,16H,9-10H2;7-8,10H,2-6H2,1H3/t16-;7-,8+/m00/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite?
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite has a molecular weight of 588.55 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite is sourced from PubChem (CID 163402146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).