1-(2-ethoxyphenyl)-2-propylsulfanylethanol

C13H20O2S — CID 65129597

IUPAC1-(2-ethoxyphenyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)c1ccccc1OCC
InChIInChI=1S/C13H20O2S/c1-3-9-16-10-12(14)11-7-5-6-8-13(11)15-4-2/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyXKHQXKCMWWLPBK-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.26
Rot. Bonds7

About 1-(2-ethoxyphenyl)-2-propylsulfanylethanol

1-(2-ethoxyphenyl)-2-propylsulfanylethanol (PubChem CID 65129597) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-2-propylsulfanylethanol.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-2-propylsulfanylethanol
PubChem CID65129597
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-(2-ethoxyphenyl)-2-propylsulfanylethanol
SMILESCCCSCC(O)c1ccccc1OCC
InChIInChI=1S/C13H20O2S/c1-3-9-16-10-12(14)11-7-5-6-8-13(11)15-4-2/h5-8,12,14H,3-4,9-10H2,1-2H3
InChIKeyXKHQXKCMWWLPBK-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2-ethoxyphenyl)ethanol
CID 83001097
1-(2-ethoxyphenyl)-2-(2-fluorophenyl)sulfanylethanol
CID 66051325
1-(2-ethoxyphenyl)-3-methylbutan-1-ol
CID 62802877
(1S)-3-amino-1-(2-ethoxyphenyl)propan-1-ol
CID 95732345
1-(2-ethoxyphenyl)-3-methylbut-3-en-1-ol
CID 115533471
2-butylsulfanyl-1-(2-ethoxyphenyl)-N-ethylethanamine
CID 64612320
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
1-(2-ethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457274
2-(4-methylphenyl)sulfanyl-1-(2-propoxyphenyl)ethanol
CID 104659613
2,2,2-trichloro-1-(2-ethoxyphenyl)ethanol
CID 23460388
(1R)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242447
(1S)-2-amino-1-(2-butoxyphenyl)ethanol
CID 39242449

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-2-propylsulfanylethanol?
The IUPAC name of 1-(2-ethoxyphenyl)-2-propylsulfanylethanol (CID 65129597) is 1-(2-ethoxyphenyl)-2-propylsulfanylethanol.
What is the SMILES notation for 1-(2-ethoxyphenyl)-2-propylsulfanylethanol?
The canonical SMILES for 1-(2-ethoxyphenyl)-2-propylsulfanylethanol is CCCSCC(O)c1ccccc1OCC.
What is the InChIKey of 1-(2-ethoxyphenyl)-2-propylsulfanylethanol?
The InChIKey is XKHQXKCMWWLPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-9-16-10-12(14)11-7-5-6-8-13(11)15-4-2/h5-8,12,14H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-2-propylsulfanylethanol?
1-(2-ethoxyphenyl)-2-propylsulfanylethanol has a molecular weight of 240.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-2-propylsulfanylethanol is sourced from PubChem (CID 65129597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).