[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium

C19H30NO3S+ — CID 18377141

IUPAC[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCCOC(=O)CCSC1Cc2ccc(O)cc2C(CC)(CC)C1[NH3+]
InChIInChI=1S/C19H29NO3S/c1-4-19(5-2)15-12-14(21)8-7-13(15)11-16(18(19)20)24-10-9-17(22)23-6-3/h7-8,12,16,18,21H,4-6,9-11,20H2,1-3H3/p+1
InChIKeyXMSINWQGRUOVTO-UHFFFAOYSA-O
MW352.52 g/mol
LogP2.67
Rot. Bonds7

About [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium

[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium (PubChem CID 18377141) has the molecular formula C19H30NO3S+ and a molecular weight of 352.52 g/mol. Its IUPAC name is [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium.

Molecular Properties

Compound Name[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium
PubChem CID18377141
Molecular FormulaC19H30NO3S+
Molecular Weight352.52 g/mol
Exact Mass352.19
IUPAC Name[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium
SMILESCCOC(=O)CCSC1Cc2ccc(O)cc2C(CC)(CC)C1[NH3+]
InChIInChI=1S/C19H29NO3S/c1-4-19(5-2)15-12-14(21)8-7-13(15)11-16(18(19)20)24-10-9-17(22)23-6-3/h7-8,12,16,18,21H,4-6,9-11,20H2,1-3H3/p+1
InChIKeyXMSINWQGRUOVTO-UHFFFAOYSA-O
XLogP2.67
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium with MolForge

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Related Compounds

3-[[(2S,3S)-3-amino-4,4-diethyl-6-hydroxy-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoic acid
CID 18343367
(6S,7S)-7-amino-8,8-diethyl-6-(2-phenoxyethylsulfanyl)-6,7-dihydro-5H-naphthalen-2-ol
CID 18343373
ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 166125980
[(2S,3R)-7-hydroxy-1,1-dimethyl-3-methylsulfanyl-3,4-dihydro-2H-naphthalen-2-yl]azanium
CID 59925107
ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
CID 166125940
ethyl 3-(4-hydroxy-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)propanoate
CID 90674006
7-amino-8,8-diethyl-6-propan-2-yloxy-6,7-dihydro-5H-naphthalen-2-ol;hydrochloride
CID 173208290
ethyl 3-(5-hydroxyindol-1-yl)propanoate
CID 24971969
cyclohexylmethyl 4-[[(2S,3S)-1,1-diethyl-7-hydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-2-yl]amino]butanoate
CID 42633464
ethyl (1'R,3R)-5-hydroxyspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379899
2-[3-[[6-hydroxy-4,4-dimethyl-3-(methylamino)-2,3-dihydro-1H-naphthalen-2-yl]sulfanyl]propanoylamino]-3-(4-hydroxyphenyl)propanamide
CID 142001691
ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 129390994

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The IUPAC name of [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium (CID 18377141) is [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium.
What is the SMILES notation for [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The canonical SMILES for [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium is CCOC(=O)CCSC1Cc2ccc(O)cc2C(CC)(CC)C1[NH3+].
What is the InChIKey of [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium?
The InChIKey is XMSINWQGRUOVTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO3S/c1-4-19(5-2)15-12-14(21)8-7-13(15)11-16(18(19)20)24-10-9-17(22)23-6-3/h7-8,12,16,18,21H,4-6,9-11,20H2,1-3H3/p+1.
What are the key properties of [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium?
[3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium has a molecular weight of 352.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-3-oxopropyl)sulfanyl-1,1-diethyl-7-hydroxy-3,4-dihydro-2H-naphthalen-2-yl]azanium is sourced from PubChem (CID 18377141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).