2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol

C22H26N2O3S2 — CID 70580415

IUPAC2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol
SMILESNc1ccccc1SCCOCCSc1ccccc1N.Oc1ccc(O)cc1
InChIInChI=1S/C16H20N2OS2.C6H6O2/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18;7-5-1-2-6(8)4-3-5/h1-8H,9-12,17-18H2;1-4,7-8H
InChIKeyBHOLAKVESNCWFQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.85
Rot. Bonds8

About 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol

2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol (PubChem CID 70580415) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol.

Molecular Properties

Compound Name2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol
PubChem CID70580415
Molecular FormulaC22H26N2O3S2
Molecular Weight430.59 g/mol
Exact Mass430.14
IUPAC Name2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol
SMILESNc1ccccc1SCCOCCSc1ccccc1N.Oc1ccc(O)cc1
InChIInChI=1S/C16H20N2OS2.C6H6O2/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18;7-5-1-2-6(8)4-3-5/h1-8H,9-12,17-18H2;1-4,7-8H
InChIKeyBHOLAKVESNCWFQ-UHFFFAOYSA-N
XLogP4.85
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethoxy)ethylsulfanyl]aniline
CID 103482660
2-(2-propoxyethylsulfanyl)aniline
CID 106453300
2-[2-(3-methoxypropoxy)ethylsulfanyl]phenol
CID 103182103
ethane;2-propylsulfanylaniline
CID 143337712
2-[2-(2-bromophenyl)sulfanylethoxy]ethanol
CID 61074810
2-(2-aminophenyl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3482565
4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
2-(3,3,3-trifluoropropylsulfanyl)aniline
CID 64564843
2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 142778993
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
2-(2-aminophenyl)sulfanylpropane-1,3-diol
CID 11492121

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol?
The IUPAC name of 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol (CID 70580415) is 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol.
What is the SMILES notation for 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol?
The canonical SMILES for 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol is Nc1ccccc1SCCOCCSc1ccccc1N.Oc1ccc(O)cc1.
What is the InChIKey of 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol?
The InChIKey is BHOLAKVESNCWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2.C6H6O2/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18;7-5-1-2-6(8)4-3-5/h1-8H,9-12,17-18H2;1-4,7-8H.
What are the key properties of 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol?
2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol has a molecular weight of 430.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol is sourced from PubChem (CID 70580415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).