(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium

C17H20NS+ — CID 147928547

IUPAC(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium
SMILES[NH3+]CC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C17H19NS/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12,18H2/p+1
InChIKeyIJKFUDWANCKVJW-UHFFFAOYSA-O
MW270.42 g/mol
LogP3.50
Rot. Bonds3

About (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium

(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium (PubChem CID 147928547) has the molecular formula C17H20NS+ and a molecular weight of 270.42 g/mol. Its IUPAC name is (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium.

Molecular Properties

Compound Name(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium
PubChem CID147928547
Molecular FormulaC17H20NS+
Molecular Weight270.42 g/mol
Exact Mass270.13
IUPAC Name(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium
SMILES[NH3+]CC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C17H19NS/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12,18H2/p+1
InChIKeyIJKFUDWANCKVJW-UHFFFAOYSA-O
XLogP3.50
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-dimethyl-2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 143248318
(1R)-6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59021705
ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 143248362
3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77104942
N-methyl-6-(3-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 172842465
tert-butyl N-[[(1R)-6-(3-methoxyphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 59021793
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
(1S)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 66755890
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 68836172
methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598324

Frequently Asked Questions

What is the IUPAC name of (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium?
The IUPAC name of (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium (CID 147928547) is (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium.
What is the SMILES notation for (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium?
The canonical SMILES for (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium is [NH3+]CC1CCCc2cc(Sc3ccccc3)ccc21.
What is the InChIKey of (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium?
The InChIKey is IJKFUDWANCKVJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19NS/c18-12-14-6-4-5-13-11-16(9-10-17(13)14)19-15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12,18H2/p+1.
What are the key properties of (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium?
(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium has a molecular weight of 270.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylazanium is sourced from PubChem (CID 147928547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).