3-methyl-1-(methylamino)but-3-ene-2-thiol

C6H13NS — CID 155274988

IUPAC3-methyl-1-(methylamino)but-3-ene-2-thiol
SMILESC=C(C)C(S)CNC
InChIInChI=1S/C6H13NS/c1-5(2)6(8)4-7-3/h6-8H,1,4H2,2-3H3
InChIKeyAAXGJODEUGELLX-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.08
Rot. Bonds3

About 3-methyl-1-(methylamino)but-3-ene-2-thiol

3-methyl-1-(methylamino)but-3-ene-2-thiol (PubChem CID 155274988) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)but-3-ene-2-thiol.

Molecular Properties

Compound Name3-methyl-1-(methylamino)but-3-ene-2-thiol
PubChem CID155274988
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-methyl-1-(methylamino)but-3-ene-2-thiol
SMILESC=C(C)C(S)CNC
InChIInChI=1S/C6H13NS/c1-5(2)6(8)4-7-3/h6-8H,1,4H2,2-3H3
InChIKeyAAXGJODEUGELLX-UHFFFAOYSA-N
XLogP1.08
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylamino)but-3-ene-2-thiol?
The IUPAC name of 3-methyl-1-(methylamino)but-3-ene-2-thiol (CID 155274988) is 3-methyl-1-(methylamino)but-3-ene-2-thiol.
What is the SMILES notation for 3-methyl-1-(methylamino)but-3-ene-2-thiol?
The canonical SMILES for 3-methyl-1-(methylamino)but-3-ene-2-thiol is C=C(C)C(S)CNC.
What is the InChIKey of 3-methyl-1-(methylamino)but-3-ene-2-thiol?
The InChIKey is AAXGJODEUGELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-5(2)6(8)4-7-3/h6-8H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-(methylamino)but-3-ene-2-thiol?
3-methyl-1-(methylamino)but-3-ene-2-thiol has a molecular weight of 131.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)but-3-ene-2-thiol is sourced from PubChem (CID 155274988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).