2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline

C16H18N2S2 — CID 2804205

IUPAC2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline
SMILESNc1ccccc1SCC=CCSc1ccccc1N
InChIInChI=1S/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2
InChIKeyUCNFATXJXCQPNN-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline

2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline (PubChem CID 2804205) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline.

Molecular Properties

Compound Name2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline
PubChem CID2804205
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline
SMILESNc1ccccc1SCC=CCSc1ccccc1N
InChIInChI=1S/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2
InChIKeyUCNFATXJXCQPNN-UHFFFAOYSA-N
XLogP4.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline?
The IUPAC name of 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline (CID 2804205) is 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline.
What is the SMILES notation for 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline?
The canonical SMILES for 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline is Nc1ccccc1SCC=CCSc1ccccc1N.
What is the InChIKey of 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline?
The InChIKey is UCNFATXJXCQPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2.
What are the key properties of 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline?
2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline has a molecular weight of 302.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminophenyl)sulfanylbut-2-enylsulfanyl]aniline is sourced from PubChem (CID 2804205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).