3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol

C15H25NO5S2 — CID 177455038

IUPAC3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
SMILESNc1ccc(OCC(CSCC(O)CO)SCC(O)CO)cc1
InChIInChI=1S/C15H25NO5S2/c16-11-1-3-14(4-2-11)21-7-15(23-9-13(20)6-18)10-22-8-12(19)5-17/h1-4,12-13,15,17-20H,5-10,16H2
InChIKeyFAFABNXSGWWMOB-UHFFFAOYSA-N
MW363.50 g/mol
LogP0.19
Rot. Bonds12

About 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol

3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol (PubChem CID 177455038) has the molecular formula C15H25NO5S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
PubChem CID177455038
Molecular FormulaC15H25NO5S2
Molecular Weight363.50 g/mol
Exact Mass363.12
IUPAC Name3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol
SMILESNc1ccc(OCC(CSCC(O)CO)SCC(O)CO)cc1
InChIInChI=1S/C15H25NO5S2/c16-11-1-3-14(4-2-11)21-7-15(23-9-13(20)6-18)10-22-8-12(19)5-17/h1-4,12-13,15,17-20H,5-10,16H2
InChIKeyFAFABNXSGWWMOB-UHFFFAOYSA-N
XLogP0.19
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol (CID 177455038) is 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol is Nc1ccc(OCC(CSCC(O)CO)SCC(O)CO)cc1.
What is the InChIKey of 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
The InChIKey is FAFABNXSGWWMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S2/c16-11-1-3-14(4-2-11)21-7-15(23-9-13(20)6-18)10-22-8-12(19)5-17/h1-4,12-13,15,17-20H,5-10,16H2.
What are the key properties of 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol?
3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol has a molecular weight of 363.50 g/mol, XLogP of 0.19, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenoxy)-2-(2,3-dihydroxypropylsulfanyl)propyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 177455038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).