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

C5H9NS — CID 142802197

IUPAC(E)-3-(methylideneamino)but-2-ene-1-thiol
SMILESC=N/C(C)=C/CS
InChIInChI=1S/C5H9NS/c1-5(6-2)3-4-7/h3,7H,2,4H2,1H3/b5-3+
InChIKeyJKRQLDQPADUWGK-HWKANZROSA-N
MW115.20 g/mol
LogP1.52
Rot. Bonds2

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

(E)-3-(methylideneamino)but-2-ene-1-thiol (PubChem CID 142802197) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (E)-3-(methylideneamino)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-3-(methylideneamino)but-2-ene-1-thiol
PubChem CID142802197
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(E)-3-(methylideneamino)but-2-ene-1-thiol
SMILESC=N/C(C)=C/CS
InChIInChI=1S/C5H9NS/c1-5(6-2)3-4-7/h3,7H,2,4H2,1H3/b5-3+
InChIKeyJKRQLDQPADUWGK-HWKANZROSA-N
XLogP1.52
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.52
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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Related Compounds

(Z)-2-(methylideneamino)prop-1-ene-1-thiol
CID 88253420
N-[(Z)-1-sulfanylprop-1-en-2-yl]methanimidoyl iodide
CID 89775261
N-[(Z)-1-methylsulfanylprop-1-en-2-yl]methanimine
CID 117797153
methyl N-[(Z)-but-2-en-2-yl]methanimidothioate
CID 117860528
(E)-3-(ethylideneamino)but-2-ene-1-thiol
CID 123746264
ethyl N-[(E)-but-2-en-2-yl]methanimidothioate
CID 134377616
(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol
CID 134448062
N-[(Z)-1-ethylsulfanylprop-1-en-2-yl]methanimine
CID 138738482
(Z)-but-2-ene-2-thiol;N-[(Z)-but-2-en-2-yl]methanimine;methanethiol
CID 141784509
(3Z)-4-(methylideneamino)penta-1,3-diene-2-thiol
CID 143022946
(Z)-2-(methylideneamino)but-1-ene-1-thiol
CID 143613805
ethane;(Z)-2-(methylideneamino)but-1-ene-1-thiol
CID 144395961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylideneamino)but-2-ene-1-thiol?
The IUPAC name of (E)-3-(methylideneamino)but-2-ene-1-thiol (CID 142802197) is (E)-3-(methylideneamino)but-2-ene-1-thiol.
What is the SMILES notation for (E)-3-(methylideneamino)but-2-ene-1-thiol?
The canonical SMILES for (E)-3-(methylideneamino)but-2-ene-1-thiol is C=N/C(C)=C/CS.
What is the InChIKey of (E)-3-(methylideneamino)but-2-ene-1-thiol?
The InChIKey is JKRQLDQPADUWGK-HWKANZROSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(6-2)3-4-7/h3,7H,2,4H2,1H3/b5-3+.
What are the key properties of (E)-3-(methylideneamino)but-2-ene-1-thiol?
(E)-3-(methylideneamino)but-2-ene-1-thiol has a molecular weight of 115.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylideneamino)but-2-ene-1-thiol is sourced from PubChem (CID 142802197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).