(E)-3-(ethylideneamino)but-2-ene-1-thiol

C6H11NS — CID 123746264

IUPAC(E)-3-(ethylideneamino)but-2-ene-1-thiol
SMILESC/C=N/C(C)=C/CS
InChIInChI=1S/C6H11NS/c1-3-7-6(2)4-5-8/h3-4,8H,5H2,1-2H3/b6-4+,7-3+
InChIKeyJOSRRYOXABAQHQ-DVFLZCIWSA-N
MW129.23 g/mol
LogP1.91
Rot. Bonds2

About (E)-3-(ethylideneamino)but-2-ene-1-thiol

(E)-3-(ethylideneamino)but-2-ene-1-thiol (PubChem CID 123746264) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is (E)-3-(ethylideneamino)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-(ethylideneamino)but-2-ene-1-thiol
PubChem CID123746264
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name(E)-3-(ethylideneamino)but-2-ene-1-thiol
SMILESC/C=N/C(C)=C/CS
InChIInChI=1S/C6H11NS/c1-3-7-6(2)4-5-8/h3-4,8H,5H2,1-2H3/b6-4+,7-3+
InChIKeyJOSRRYOXABAQHQ-DVFLZCIWSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(ethylideneamino)but-2-ene-1-thiol?
The IUPAC name of (E)-3-(ethylideneamino)but-2-ene-1-thiol (CID 123746264) is (E)-3-(ethylideneamino)but-2-ene-1-thiol.
What is the SMILES notation for (E)-3-(ethylideneamino)but-2-ene-1-thiol?
The canonical SMILES for (E)-3-(ethylideneamino)but-2-ene-1-thiol is C/C=N/C(C)=C/CS.
What is the InChIKey of (E)-3-(ethylideneamino)but-2-ene-1-thiol?
The InChIKey is JOSRRYOXABAQHQ-DVFLZCIWSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-7-6(2)4-5-8/h3-4,8H,5H2,1-2H3/b6-4+,7-3+.
What are the key properties of (E)-3-(ethylideneamino)but-2-ene-1-thiol?
(E)-3-(ethylideneamino)but-2-ene-1-thiol has a molecular weight of 129.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(ethylideneamino)but-2-ene-1-thiol is sourced from PubChem (CID 123746264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).