1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol

C17H21OS+ — CID 149143040

IUPAC1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol
SMILESOC(C[S+]1CCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C17H21OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16/h2-3,6-9,12,17-18H,1,4-5,10-11,13H2/q+1
InChIKeyRIMVGWMUENUHJX-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.68
Rot. Bonds3

About 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol

1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol (PubChem CID 149143040) has the molecular formula C17H21OS+ and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol
PubChem CID149143040
Molecular FormulaC17H21OS+
Molecular Weight273.42 g/mol
Exact Mass273.13
IUPAC Name1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol
SMILESOC(C[S+]1CCCCC1)c1ccc2ccccc2c1
InChIInChI=1S/C17H21OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16/h2-3,6-9,12,17-18H,1,4-5,10-11,13H2/q+1
InChIKeyRIMVGWMUENUHJX-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-1-naphthalen-2-ylpropan-1-ol
CID 115792765
1-naphthalen-2-yl-2-phenylethanol
CID 2793947
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
3-amino-1-naphthalen-2-ylpropan-1-ol
CID 65184856
(1S)-1-naphthalen-2-ylbutane-1,4-diol
CID 163077127
3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256
2-(cyclohexylmethylamino)-1-naphthalen-2-ylethanol
CID 60901818
naphthalen-2-ylmethanediol
CID 22496827
cyclopentyl(naphthalen-2-yl)methanol
CID 62715022
2-(dimethylamino)-1-naphthalen-2-ylethanol
CID 60981028
3,3,3-trifluoro-1-naphthalen-2-ylpropan-1-ol
CID 55115850
1-naphthalen-2-yl-2-(thiepan-1-ium-1-yl)ethanone
CID 142377238

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol?
The IUPAC name of 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol (CID 149143040) is 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol.
What is the SMILES notation for 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol?
The canonical SMILES for 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol is OC(C[S+]1CCCCC1)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol?
The InChIKey is RIMVGWMUENUHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21OS/c18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16/h2-3,6-9,12,17-18H,1,4-5,10-11,13H2/q+1.
What are the key properties of 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol?
1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol has a molecular weight of 273.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-(thian-1-ium-1-yl)ethanol is sourced from PubChem (CID 149143040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).