(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C18H19NOS — CID 10613963

IUPAC(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1C(Sc2ccccc2)c2ccccc2[C@H](C)N1C=O
InChIInChI=1S/C18H19NOS/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)21-15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m0/s1
InChIKeySWWRHRQAWUASCI-BWLUYJDISA-N
MW297.42 g/mol
LogP4.44
Rot. Bonds3

About (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 10613963) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID10613963
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1C(Sc2ccccc2)c2ccccc2[C@H](C)N1C=O
InChIInChI=1S/C18H19NOS/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)21-15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m0/s1
InChIKeySWWRHRQAWUASCI-BWLUYJDISA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.44
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

(1R,3S)-1,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 101147043
1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10924064
4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10778400
(3R,4S,5S)-1,5-dimethyl-4-phenyl-3-phenylsulfanylpyrrolidin-2-one
CID 11522228
1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11587631
(2R,2aS,7aS)-2-phenylsulfanyl-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 10491999
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11566020
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 10613963) is (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is C[C@@H]1C(Sc2ccccc2)c2ccccc2[C@H](C)N1C=O.
What is the InChIKey of (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is SWWRHRQAWUASCI-BWLUYJDISA-N. The full InChI is InChI=1S/C18H19NOS/c1-13-16-10-6-7-11-17(16)18(14(2)19(13)12-20)21-15-8-4-3-5-9-15/h3-14,18H,1-2H3/t13-,14+,18?/m0/s1.
What are the key properties of (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 297.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 10613963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).