2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate

C13H18NO4S- — CID 57355889

IUPAC2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
SMILESCC(Sc1ccc(N(CCO)CCO)cc1)C(=O)[O-]
InChIInChI=1S/C13H19NO4S/c1-10(13(17)18)19-12-4-2-11(3-5-12)14(6-8-15)7-9-16/h2-5,10,15-16H,6-9H2,1H3,(H,17,18)/p-1
InChIKeyUBUDSMKQLLIJFL-UHFFFAOYSA-M
MW284.36 g/mol
LogP-0.29
Rot. Bonds8

About 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate

2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate (PubChem CID 57355889) has the molecular formula C13H18NO4S- and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
PubChem CID57355889
Molecular FormulaC13H18NO4S-
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
SMILESCC(Sc1ccc(N(CCO)CCO)cc1)C(=O)[O-]
InChIInChI=1S/C13H19NO4S/c1-10(13(17)18)19-12-4-2-11(3-5-12)14(6-8-15)7-9-16/h2-5,10,15-16H,6-9H2,1H3,(H,17,18)/p-1
InChIKeyUBUDSMKQLLIJFL-UHFFFAOYSA-M
XLogP-0.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxypropyl)amino]phenyl]methanone
CID 21325578
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
2-(4-bromophenyl)sulfanyl-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 78897361
2-[4-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-N-(2-hydroxyethyl)anilino]ethanol
CID 10550517
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)
CID 59102068
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 102049909
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate?
The IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate (CID 57355889) is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate is CC(Sc1ccc(N(CCO)CCO)cc1)C(=O)[O-].
What is the InChIKey of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate?
The InChIKey is UBUDSMKQLLIJFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO4S/c1-10(13(17)18)19-12-4-2-11(3-5-12)14(6-8-15)7-9-16/h2-5,10,15-16H,6-9H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate?
2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate has a molecular weight of 284.36 g/mol, XLogP of -0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate is sourced from PubChem (CID 57355889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).