5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine

C13H22N2S2 — CID 18676367

IUPAC5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine
SMILESCCSc1c(N)c(C)c(N)c(SCC)c1CC
InChIInChI=1S/C13H22N2S2/c1-5-9-12(16-6-2)10(14)8(4)11(15)13(9)17-7-3/h5-7,14-15H2,1-4H3
InChIKeyJAXNVXBDHAWLJV-UHFFFAOYSA-N
MW270.47 g/mol
LogP3.95
Rot. Bonds5

About 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine

5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine (PubChem CID 18676367) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine
PubChem CID18676367
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine
SMILESCCSc1c(N)c(C)c(N)c(SCC)c1CC
InChIInChI=1S/C13H22N2S2/c1-5-9-12(16-6-2)10(14)8(4)11(15)13(9)17-7-3/h5-7,14-15H2,1-4H3
InChIKeyJAXNVXBDHAWLJV-UHFFFAOYSA-N
XLogP3.95
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine (CID 18676367) is 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine is CCSc1c(N)c(C)c(N)c(SCC)c1CC.
What is the InChIKey of 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine?
The InChIKey is JAXNVXBDHAWLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-5-9-12(16-6-2)10(14)8(4)11(15)13(9)17-7-3/h5-7,14-15H2,1-4H3.
What are the key properties of 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine?
5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine has a molecular weight of 270.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,6-bis(ethylsulfanyl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 18676367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).