4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C16H15NOS — CID 10778400

IUPAC4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C(Sc2ccccc2)C1
InChIInChI=1S/C16H15NOS/c18-12-17-10-13-6-4-5-9-15(13)16(11-17)19-14-7-2-1-3-8-14/h1-9,12,16H,10-11H2
InChIKeyFYOOXVKKCCTZIJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.49
Rot. Bonds3

About 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 10778400) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID10778400
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C(Sc2ccccc2)C1
InChIInChI=1S/C16H15NOS/c18-12-17-10-13-6-4-5-9-15(13)16(11-17)19-14-7-2-1-3-8-14/h1-9,12,16H,10-11H2
InChIKeyFYOOXVKKCCTZIJ-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12523054
1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11587631
1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10924064
1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11566020
1-phenyl-3-phenylsulfanyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 19800209
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 10491999
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
benzyl 6,7-dimethoxy-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10765340

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 10778400) is 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1Cc2ccccc2C(Sc2ccccc2)C1.
What is the InChIKey of 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is FYOOXVKKCCTZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c18-12-17-10-13-6-4-5-9-15(13)16(11-17)19-14-7-2-1-3-8-14/h1-9,12,16H,10-11H2.
What are the key properties of 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 269.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 10778400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).