2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol

C14H22NO3S+ — CID 2297714

IUPAC2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol
SMILESOc1ccc(O)c(SCCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H21NO3S/c16-12-3-4-13(17)14(11-12)19-10-2-1-5-15-6-8-18-9-7-15/h3-4,11,16-17H,1-2,5-10H2/p+1
InChIKeyZSTCOANFSRKXBU-UHFFFAOYSA-O
MW284.40 g/mol
LogP0.89
Rot. Bonds6

About 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol

2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol (PubChem CID 2297714) has the molecular formula C14H22NO3S+ and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol
PubChem CID2297714
Molecular FormulaC14H22NO3S+
Molecular Weight284.40 g/mol
Exact Mass284.13
IUPAC Name2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol
SMILESOc1ccc(O)c(SCCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C14H21NO3S/c16-12-3-4-13(17)14(11-12)19-10-2-1-5-15-6-8-18-9-7-15/h3-4,11,16-17H,1-2,5-10H2/p+1
InChIKeyZSTCOANFSRKXBU-UHFFFAOYSA-O
XLogP0.89
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-morpholin-4-ium-4-ylpropyliminomethyl)phenol
CID 2305947
(3R)-3-(5-chloro-2-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7160797
4-(morpholin-4-ium-4-ylmethyl)phenol
CID 6943124
4-[2-(2-morpholin-4-ium-4-ylethylsulfanyl)ethyl]morpholin-4-ium dichloride
CID 110175239
10-morpholin-4-ium-4-yldecan-1-ol iodide
CID 89438909
4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8620576
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 6927732
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
CID 9231849
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol?
The IUPAC name of 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol (CID 2297714) is 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol.
What is the SMILES notation for 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol?
The canonical SMILES for 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol is Oc1ccc(O)c(SCCCC[NH+]2CCOCC2)c1.
What is the InChIKey of 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol?
The InChIKey is ZSTCOANFSRKXBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO3S/c16-12-3-4-13(17)14(11-12)19-10-2-1-5-15-6-8-18-9-7-15/h3-4,11,16-17H,1-2,5-10H2/p+1.
What are the key properties of 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol?
2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol has a molecular weight of 284.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ium-4-ylbutylsulfanyl)benzene-1,4-diol is sourced from PubChem (CID 2297714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).