3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol

C13H21NO3S — CID 79671248

IUPAC3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol
SMILESCNC(CSCC(O)CO)c1cccc(OC)c1
InChIInChI=1S/C13H21NO3S/c1-14-13(9-18-8-11(16)7-15)10-4-3-5-12(6-10)17-2/h3-6,11,13-16H,7-9H2,1-2H3
InChIKeyMRFPQINRNJORNC-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.04
Rot. Bonds8

About 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol

3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol (PubChem CID 79671248) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol
PubChem CID79671248
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol
SMILESCNC(CSCC(O)CO)c1cccc(OC)c1
InChIInChI=1S/C13H21NO3S/c1-14-13(9-18-8-11(16)7-15)10-4-3-5-12(6-10)17-2/h3-6,11,13-16H,7-9H2,1-2H3
InChIKeyMRFPQINRNJORNC-UHFFFAOYSA-N
XLogP1.04
TPSA61.72 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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
CID 81135235
3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772501
1-(3-methoxyphenyl)-2-(2-methoxyphenyl)sulfanyl-N-methylethanamine
CID 64627923
3-[2-(methylamino)-2-(4-propylphenyl)ethyl]sulfanylpropane-1,2-diol
CID 79670946
1-(3-methoxyphenyl)-1-(methylamino)propan-2-ol
CID 116859509
1-(3-methoxyphenyl)-2-(methylamino)propan-1-ol
CID 82281926
(2R)-2-[1-(3-methoxyphenyl)propylamino]propan-1-ol
CID 103778510
1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626537
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
2-(6-methoxynaphthalen-2-yl)-2-(methylamino)ethanol
CID 61055119
2-(cyclopropylamino)-2-(3-methoxyphenyl)ethanol
CID 61054205
2-(2,2-difluoroethoxy)-1-(3-methoxyphenyl)-N-methylethanamine
CID 82004737

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol (CID 79671248) is 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol is CNC(CSCC(O)CO)c1cccc(OC)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol?
The InChIKey is MRFPQINRNJORNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-14-13(9-18-8-11(16)7-15)10-4-3-5-12(6-10)17-2/h3-6,11,13-16H,7-9H2,1-2H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol?
3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol has a molecular weight of 271.38 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-(methylamino)ethyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79671248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).