(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol

C7H11NS — CID 126692576

IUPAC(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol
SMILESC/C=C\N=C\C(S)=C/C
InChIInChI=1S/C7H11NS/c1-3-5-8-6-7(9)4-2/h3-6,9H,1-2H3/b5-3-,7-4+,8-6+
InChIKeyQEAJYOFCSTXRLD-MCEUHYDUSA-N
MW141.24 g/mol
LogP2.42
Rot. Bonds2

About (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol

(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol (PubChem CID 126692576) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol.

Molecular Properties

Compound Name(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol
PubChem CID126692576
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol
SMILESC/C=C\N=C\C(S)=C/C
InChIInChI=1S/C7H11NS/c1-3-5-8-6-7(9)4-2/h3-6,9H,1-2H3/b5-3-,7-4+,8-6+
InChIKeyQEAJYOFCSTXRLD-MCEUHYDUSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.42
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)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol?
The IUPAC name of (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol (CID 126692576) is (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol.
What is the SMILES notation for (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol?
The canonical SMILES for (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol is C/C=C\N=C\C(S)=C/C.
What is the InChIKey of (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol?
The InChIKey is QEAJYOFCSTXRLD-MCEUHYDUSA-N. The full InChI is InChI=1S/C7H11NS/c1-3-5-8-6-7(9)4-2/h3-6,9H,1-2H3/b5-3-,7-4+,8-6+.
What are the key properties of (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol?
(E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol has a molecular weight of 141.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(Z)-prop-1-enyl]iminobut-2-ene-2-thiol is sourced from PubChem (CID 126692576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).