2,5-bis(methylsulfanyl)benzene-1,4-diamine

C8H12N2S2 — CID 134966964

IUPAC2,5-bis(methylsulfanyl)benzene-1,4-diamine
SMILESCSc1cc(N)c(SC)cc1N
InChIInChI=1S/C8H12N2S2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,9-10H2,1-2H3
InChIKeySZNJCOFPTHFIEU-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.29
Rot. Bonds2

About 2,5-bis(methylsulfanyl)benzene-1,4-diamine

2,5-bis(methylsulfanyl)benzene-1,4-diamine (PubChem CID 134966964) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2,5-bis(methylsulfanyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,5-bis(methylsulfanyl)benzene-1,4-diamine
PubChem CID134966964
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2,5-bis(methylsulfanyl)benzene-1,4-diamine
SMILESCSc1cc(N)c(SC)cc1N
InChIInChI=1S/C8H12N2S2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,9-10H2,1-2H3
InChIKeySZNJCOFPTHFIEU-UHFFFAOYSA-N
XLogP2.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.29
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 2,5-bis(methylsulfanyl)benzene-1,4-diamine?
The IUPAC name of 2,5-bis(methylsulfanyl)benzene-1,4-diamine (CID 134966964) is 2,5-bis(methylsulfanyl)benzene-1,4-diamine.
What is the SMILES notation for 2,5-bis(methylsulfanyl)benzene-1,4-diamine?
The canonical SMILES for 2,5-bis(methylsulfanyl)benzene-1,4-diamine is CSc1cc(N)c(SC)cc1N.
What is the InChIKey of 2,5-bis(methylsulfanyl)benzene-1,4-diamine?
The InChIKey is SZNJCOFPTHFIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,9-10H2,1-2H3.
What are the key properties of 2,5-bis(methylsulfanyl)benzene-1,4-diamine?
2,5-bis(methylsulfanyl)benzene-1,4-diamine has a molecular weight of 200.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(methylsulfanyl)benzene-1,4-diamine is sourced from PubChem (CID 134966964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).