2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline

C15H14N2O2S — CID 2313415

IUPAC2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1SN1CCc2ccccc2C1
InChIInChI=1S/C15H14N2O2S/c18-17(19)14-7-3-4-8-15(14)20-16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2
InChIKeyMLLPHRJCMZYIMN-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.66
Rot. Bonds3

About 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline

2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 2313415) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID2313415
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1SN1CCc2ccccc2C1
InChIInChI=1S/C15H14N2O2S/c18-17(19)14-7-3-4-8-15(14)20-16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2
InChIKeyMLLPHRJCMZYIMN-UHFFFAOYSA-N
XLogP3.66
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
CID 4058342
(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal
CID 177033408
2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 91067326
2-(difluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
CID 141445299
2-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinoline
CID 141406729
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
CID 176704193
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
ethyl 2-[7-iodosulfanyl-5,8-dimethyl-2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinolin-6-yl]acetate;2-methylpropan-2-ol
CID 145321513
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-nitrobenzonitrile
CID 47044504

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline (CID 2313415) is 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccccc1SN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MLLPHRJCMZYIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-17(19)14-7-3-4-8-15(14)20-16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2.
What are the key properties of 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 286.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2313415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).