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

C17H17NOS — CID 10924064

IUPAC1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC1c2ccccc2C(Sc2ccccc2)CN1C=O
InChIInChI=1S/C17H17NOS/c1-13-15-9-5-6-10-16(15)17(11-18(13)12-19)20-14-7-3-2-4-8-14/h2-10,12-13,17H,11H2,1H3
InChIKeyLXAMVIXTENFQJM-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.05
Rot. Bonds3

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

1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 10924064) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID10924064
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC1c2ccccc2C(Sc2ccccc2)CN1C=O
InChIInChI=1S/C17H17NOS/c1-13-15-9-5-6-10-16(15)17(11-18(13)12-19)20-14-7-3-2-4-8-14/h2-10,12-13,17H,11H2,1H3
InChIKeyLXAMVIXTENFQJM-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.05
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

1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11587631
1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11566020
4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10778400
(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10613963
(1R,4R)-4-(1,5-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 177360630
1-phenyl-3-phenylsulfanyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 19800209
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 101147043
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 10924064) is 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CC1c2ccccc2C(Sc2ccccc2)CN1C=O.
What is the InChIKey of 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is LXAMVIXTENFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-13-15-9-5-6-10-16(15)17(11-18(13)12-19)20-14-7-3-2-4-8-14/h2-10,12-13,17H,11H2,1H3.
What are the key properties of 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 283.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 10924064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).