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

C5H11NS — CID 135267600

IUPAC3-(methylamino)but-3-ene-2-thiol
SMILESC=C(NC)C(C)S
InChIInChI=1S/C5H11NS/c1-4(6-3)5(2)7/h5-7H,1H2,2-3H3
InChIKeyHKHAUMZKKPVZHH-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.04
Rot. Bonds2

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

3-(methylamino)but-3-ene-2-thiol (PubChem CID 135267600) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-(methylamino)but-3-ene-2-thiol.

Molecular Properties

Compound Name3-(methylamino)but-3-ene-2-thiol
PubChem CID135267600
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-(methylamino)but-3-ene-2-thiol
SMILESC=C(NC)C(C)S
InChIInChI=1S/C5H11NS/c1-4(6-3)5(2)7/h5-7H,1H2,2-3H3
InChIKeyHKHAUMZKKPVZHH-UHFFFAOYSA-N
XLogP1.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)but-3-ene-2-thiol?
The IUPAC name of 3-(methylamino)but-3-ene-2-thiol (CID 135267600) is 3-(methylamino)but-3-ene-2-thiol.
What is the SMILES notation for 3-(methylamino)but-3-ene-2-thiol?
The canonical SMILES for 3-(methylamino)but-3-ene-2-thiol is C=C(NC)C(C)S.
What is the InChIKey of 3-(methylamino)but-3-ene-2-thiol?
The InChIKey is HKHAUMZKKPVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-4(6-3)5(2)7/h5-7H,1H2,2-3H3.
What are the key properties of 3-(methylamino)but-3-ene-2-thiol?
3-(methylamino)but-3-ene-2-thiol has a molecular weight of 117.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)but-3-ene-2-thiol is sourced from PubChem (CID 135267600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).