3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol

C13H21NO3S — CID 79671253

IUPAC3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol
SMILESCCOc1ccc(C(N)CSCC(O)CO)cc1
InChIInChI=1S/C13H21NO3S/c1-2-17-12-5-3-10(4-6-12)13(14)9-18-8-11(16)7-15/h3-6,11,13,15-16H,2,7-9,14H2,1H3
InChIKeyWPFHATVUFQRJJD-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.17
Rot. Bonds8

About 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol

3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol (PubChem CID 79671253) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol
PubChem CID79671253
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol
SMILESCCOc1ccc(C(N)CSCC(O)CO)cc1
InChIInChI=1S/C13H21NO3S/c1-2-17-12-5-3-10(4-6-12)13(14)9-18-8-11(16)7-15/h3-6,11,13,15-16H,2,7-9,14H2,1H3
InChIKeyWPFHATVUFQRJJD-UHFFFAOYSA-N
XLogP1.17
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-2-(4-propoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66102558
3-amino-3-(4-ethoxyphenyl)propan-1-ol
CID 3846701
amino-(4-ethoxyphenyl)methanol
CID 116939610
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
(1S,2R)-1-amino-1-(4-ethoxyphenyl)propan-2-ol;hydrochloride
CID 171266991
2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfanylethanol
CID 64612734
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
1-(4-ethoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626203
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol (CID 79671253) is 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol is CCOc1ccc(C(N)CSCC(O)CO)cc1.
What is the InChIKey of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
The InChIKey is WPFHATVUFQRJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-17-12-5-3-10(4-6-12)13(14)9-18-8-11(16)7-15/h3-6,11,13,15-16H,2,7-9,14H2,1H3.
What are the key properties of 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol?
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol has a molecular weight of 271.38 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79671253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).