3-N-methylsulfanylbutane-2,3-diimine

C5H10N2S — CID 154038933

IUPAC3-N-methylsulfanylbutane-2,3-diimine
SMILES[H]/N=C(\C)C(C)=NSC
InChIInChI=1S/C5H10N2S/c1-4(6)5(2)7-8-3/h6H,1-3H3/b6-4+,7-5?
InChIKeyZJVONKLAPFZTBM-NNUXYFOWSA-N
MW130.22 g/mol
LogP1.76
Rot. Bonds2

About 3-N-methylsulfanylbutane-2,3-diimine

3-N-methylsulfanylbutane-2,3-diimine (PubChem CID 154038933) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 3-N-methylsulfanylbutane-2,3-diimine.

Molecular Properties

Compound Name3-N-methylsulfanylbutane-2,3-diimine
PubChem CID154038933
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name3-N-methylsulfanylbutane-2,3-diimine
SMILES[H]/N=C(\C)C(C)=NSC
InChIInChI=1S/C5H10N2S/c1-4(6)5(2)7-8-3/h6H,1-3H3/b6-4+,7-5?
InChIKeyZJVONKLAPFZTBM-NNUXYFOWSA-N
XLogP1.76
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-N-methylsulfanylbutane-2,3-diimine?
The IUPAC name of 3-N-methylsulfanylbutane-2,3-diimine (CID 154038933) is 3-N-methylsulfanylbutane-2,3-diimine.
What is the SMILES notation for 3-N-methylsulfanylbutane-2,3-diimine?
The canonical SMILES for 3-N-methylsulfanylbutane-2,3-diimine is [H]/N=C(\C)C(C)=NSC.
What is the InChIKey of 3-N-methylsulfanylbutane-2,3-diimine?
The InChIKey is ZJVONKLAPFZTBM-NNUXYFOWSA-N. The full InChI is InChI=1S/C5H10N2S/c1-4(6)5(2)7-8-3/h6H,1-3H3/b6-4+,7-5?.
What are the key properties of 3-N-methylsulfanylbutane-2,3-diimine?
3-N-methylsulfanylbutane-2,3-diimine has a molecular weight of 130.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methylsulfanylbutane-2,3-diimine is sourced from PubChem (CID 154038933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).