4-(methyldisulfanyl)aniline

C7H9NS2 — CID 25001884

IUPAC4-(methyldisulfanyl)aniline
SMILESCSSc1ccc(N)cc1
InChIInChI=1S/C7H9NS2/c1-9-10-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKeyHCLKXCJUTKEJKV-UHFFFAOYSA-N
MW171.29 g/mol
LogP2.64
Rot. Bonds2

About 4-(methyldisulfanyl)aniline

4-(methyldisulfanyl)aniline (PubChem CID 25001884) has the molecular formula C7H9NS2 and a molecular weight of 171.29 g/mol. Its IUPAC name is 4-(methyldisulfanyl)aniline.

Molecular Properties

Compound Name4-(methyldisulfanyl)aniline
PubChem CID25001884
Molecular FormulaC7H9NS2
Molecular Weight171.29 g/mol
Exact Mass171.02
IUPAC Name4-(methyldisulfanyl)aniline
SMILESCSSc1ccc(N)cc1
InChIInChI=1S/C7H9NS2/c1-9-10-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKeyHCLKXCJUTKEJKV-UHFFFAOYSA-N
XLogP2.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methyldisulfanyl)aniline?
The IUPAC name of 4-(methyldisulfanyl)aniline (CID 25001884) is 4-(methyldisulfanyl)aniline.
What is the SMILES notation for 4-(methyldisulfanyl)aniline?
The canonical SMILES for 4-(methyldisulfanyl)aniline is CSSc1ccc(N)cc1.
What is the InChIKey of 4-(methyldisulfanyl)aniline?
The InChIKey is HCLKXCJUTKEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS2/c1-9-10-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3.
What are the key properties of 4-(methyldisulfanyl)aniline?
4-(methyldisulfanyl)aniline has a molecular weight of 171.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyldisulfanyl)aniline is sourced from PubChem (CID 25001884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).