1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol

C13H21NO3S — CID 115476235

IUPAC1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOCCNCC(O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H21NO3S/c1-16-8-7-14-9-11(15)10-18-13-5-3-12(17-2)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyYKHUAAGYKDGLDU-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.38
Rot. Bonds9

About 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol

1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 115476235) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID115476235
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOCCNCC(O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H21NO3S/c1-16-8-7-14-9-11(15)10-18-13-5-3-12(17-2)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyYKHUAAGYKDGLDU-UHFFFAOYSA-N
XLogP1.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 34364222
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride
CID 45108774
1-(2-methoxyethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 113317871
1-(2,5-difluorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317862
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
CID 62584307
2-(2-methoxyethylamino)-1-naphthalen-2-ylethanol
CID 60903871
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
N-(2-methoxyethylcarbamoyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318007
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
4-(2-hydroxy-3-methoxypropyl)sulfanylphenol
CID 63930264
1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 159760958

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol (CID 115476235) is 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol is COCCNCC(O)CSc1ccc(OC)cc1.
What is the InChIKey of 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is YKHUAAGYKDGLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-16-8-7-14-9-11(15)10-18-13-5-3-12(17-2)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 271.38 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 115476235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).