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

C20H21NOS — CID 11566020

IUPAC1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CC(Sc2ccccc2)c2ccccc2C1C1CCC1
InChIInChI=1S/C20H21NOS/c22-14-21-13-19(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)20(21)15-7-6-8-15/h1-5,9-12,14-15,19-20H,6-8,13H2
InChIKeyWWJLTALXCHDBQW-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.83
Rot. Bonds4

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

1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 11566020) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID11566020
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CC(Sc2ccccc2)c2ccccc2C1C1CCC1
InChIInChI=1S/C20H21NOS/c22-14-21-13-19(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)20(21)15-7-6-8-15/h1-5,9-12,14-15,19-20H,6-8,13H2
InChIKeyWWJLTALXCHDBQW-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.83
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-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10924064
4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10778400
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde
CID 159316348
(10R)-10-phenylsulfanylcyclodec-5-en-1-one
CID 827474
1-phenyl-3-phenylsulfanyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 19800209
(5E)-2-phenylsulfanylcyclodec-5-en-1-one
CID 117070710
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
CID 91066084
[(Z)-(2-phenylsulfanylcyclopentylidene)methyl]sulfanylbenzene
CID 102010830
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10613963

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 11566020) is 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1CC(Sc2ccccc2)c2ccccc2C1C1CCC1.
What is the InChIKey of 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is WWJLTALXCHDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c22-14-21-13-19(23-16-9-2-1-3-10-16)17-11-4-5-12-18(17)20(21)15-7-6-8-15/h1-5,9-12,14-15,19-20H,6-8,13H2.
What are the key properties of 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 323.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 11566020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).