1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol

C15H18O3S — CID 170821052

IUPAC1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
SMILESCCOc1ccc2ccccc2c1C(O)C(O)CS
InChIInChI=1S/C15H18O3S/c1-2-18-13-8-7-10-5-3-4-6-11(10)14(13)15(17)12(16)9-19/h3-8,12,15-17,19H,2,9H2,1H3
InChIKeyWBYMNUDJUNAWCY-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.56
Rot. Bonds5

About 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol

1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821052) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821052
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
SMILESCCOc1ccc2ccccc2c1C(O)C(O)CS
InChIInChI=1S/C15H18O3S/c1-2-18-13-8-7-10-5-3-4-6-11(10)14(13)15(17)12(16)9-19/h3-8,12,15-17,19H,2,9H2,1H3
InChIKeyWBYMNUDJUNAWCY-UHFFFAOYSA-N
XLogP2.56
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-ethoxynaphthalen-1-yl)propane-1,2-diol
CID 170829187
(1S)-1-(2-ethoxynaphthalen-1-yl)ethanol
CID 95420561
1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 82263032
(1S)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 95420558
1-(2-ethoxynaphthalen-1-yl)-1-hydroxypropan-2-one
CID 142273790
(1R)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171213379
(3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)propan-1-ol;hydrochloride
CID 171213425
methyl (2S)-2-amino-2-(2-ethoxynaphthalen-1-yl)acetate
CID 171213419
(1R)-1-(2-ethoxynaphthalen-1-yl)-3-methylbutan-1-amine
CID 171213389
(1R)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512241
(1R)-1-(2-ethoxynaphthalen-1-yl)propane-1,3-diamine;hydrochloride
CID 171213373
(1S)-1-(2-ethoxynaphthalen-1-yl)-2,2,2-trifluoroethanamine
CID 66512251

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol (CID 170821052) is 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol is CCOc1ccc2ccccc2c1C(O)C(O)CS.
What is the InChIKey of 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is WBYMNUDJUNAWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-18-13-8-7-10-5-3-4-6-11(10)14(13)15(17)12(16)9-19/h3-8,12,15-17,19H,2,9H2,1H3.
What are the key properties of 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol?
1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 278.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).