ethane;3-(methylaminosulfanyl)aniline

C9H16N2S — CID 144959212

IUPACethane;3-(methylaminosulfanyl)aniline
SMILESCC.CNSc1cccc(N)c1
InChIInChI=1S/C7H10N2S.C2H6/c1-9-10-7-4-2-3-6(8)5-7;1-2/h2-5,9H,8H2,1H3;1-2H3
InChIKeyWKOBHYDXLLOXAQ-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.52
Rot. Bonds2

About ethane;3-(methylaminosulfanyl)aniline

ethane;3-(methylaminosulfanyl)aniline (PubChem CID 144959212) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is ethane;3-(methylaminosulfanyl)aniline.

Molecular Properties

Compound Nameethane;3-(methylaminosulfanyl)aniline
PubChem CID144959212
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Nameethane;3-(methylaminosulfanyl)aniline
SMILESCC.CNSc1cccc(N)c1
InChIInChI=1S/C7H10N2S.C2H6/c1-9-10-7-4-2-3-6(8)5-7;1-2/h2-5,9H,8H2,1H3;1-2H3
InChIKeyWKOBHYDXLLOXAQ-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylaminosulfanyl)aniline?
The IUPAC name of ethane;3-(methylaminosulfanyl)aniline (CID 144959212) is ethane;3-(methylaminosulfanyl)aniline.
What is the SMILES notation for ethane;3-(methylaminosulfanyl)aniline?
The canonical SMILES for ethane;3-(methylaminosulfanyl)aniline is CC.CNSc1cccc(N)c1.
What is the InChIKey of ethane;3-(methylaminosulfanyl)aniline?
The InChIKey is WKOBHYDXLLOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S.C2H6/c1-9-10-7-4-2-3-6(8)5-7;1-2/h2-5,9H,8H2,1H3;1-2H3.
What are the key properties of ethane;3-(methylaminosulfanyl)aniline?
ethane;3-(methylaminosulfanyl)aniline has a molecular weight of 184.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methylaminosulfanyl)aniline is sourced from PubChem (CID 144959212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).