[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium

C13H20NOS+ — CID 59925107

IUPAC[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1[NH3+]
InChIInChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/t11-,12-/m1/s1
InChIKeyYNJHXPKZSMEYTQ-VXGBXAGGSA-O
MW238.38 g/mol
LogP1.57
Rot. Bonds1

About [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium

[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium (PubChem CID 59925107) has the molecular formula C13H20NOS+ and a molecular weight of 238.38 g/mol. Its IUPAC name is [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
PubChem CID59925107
Molecular FormulaC13H20NOS+
Molecular Weight238.38 g/mol
Exact Mass238.13
IUPAC Name[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1[NH3+]
InChIInChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/t11-,12-/m1/s1
InChIKeyYNJHXPKZSMEYTQ-VXGBXAGGSA-O
XLogP1.57
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium with MolForge

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Related Compounds

[7-hydroxy-1,1-dimethyl-3-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 18343446
(6S,7S)-8,8-dimethyl-7-(methylamino)-6-methylsulfanyl-6,7-dihydro-5H-naphthalen-2-ol
CID 18343364
(6R,7R)-7-amino-8,8-dimethyl-6-(4-methylsulfanylphenyl)sulfanyl-6,7-dihydro-5H-naphthalen-2-ol
CID 70023137
7-amino-8,8-dimethyl-6-(2-methylpropylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 18343453
7-amino-8,8-dimethyl-6-pyrimidin-2-ylsulfanyl-6,7-dihydro-5H-naphthalen-2-ol
CID 18343451
(6R,7R)-7-amino-6-(3-hydroxyphenyl)sulfanyl-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-ol
CID 70158457
2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
CID 18377118
2-[[(2S,3S)-3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanamide;hydrochloride
CID 18343380
(6S,7S)-7-amino-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-ol;hydrochloride
CID 66675210
(4aR,10aS)-5,5-dimethyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]quinolin-7-ol
CID 86733867
[1,1-diethyl-7-hydroxy-3-(2-phenoxyethylsulfanyl)-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 18343418
7-(chloroamino)-8,8-dimethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 142001695

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The IUPAC name of [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium (CID 59925107) is [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium.
What is the SMILES notation for [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The canonical SMILES for [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium is CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1[NH3+].
What is the InChIKey of [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The InChIKey is YNJHXPKZSMEYTQ-VXGBXAGGSA-O. The full InChI is InChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/p+1/t11-,12-/m1/s1.
What are the key properties of [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium?
[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium has a molecular weight of 238.38 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium is sourced from PubChem (CID 59925107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).