(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol

C8H15NS — CID 126727999

IUPAC(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
SMILESC=C/C(=C\C(C)NC)CS
InChIInChI=1S/C8H15NS/c1-4-8(6-10)5-7(2)9-3/h4-5,7,9-10H,1,6H2,2-3H3/b8-5+
InChIKeyVWUNUJMVYDUKIQ-VMPITWQZSA-N
MW157.28 g/mol
LogP1.64
Rot. Bonds4

About (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol

(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol (PubChem CID 126727999) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
PubChem CID126727999
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol
SMILESC=C/C(=C\C(C)NC)CS
InChIInChI=1S/C8H15NS/c1-4-8(6-10)5-7(2)9-3/h4-5,7,9-10H,1,6H2,2-3H3/b8-5+
InChIKeyVWUNUJMVYDUKIQ-VMPITWQZSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol?
The IUPAC name of (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol (CID 126727999) is (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol.
What is the SMILES notation for (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol?
The canonical SMILES for (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol is C=C/C(=C\C(C)NC)CS.
What is the InChIKey of (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol?
The InChIKey is VWUNUJMVYDUKIQ-VMPITWQZSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-8(6-10)5-7(2)9-3/h4-5,7,9-10H,1,6H2,2-3H3/b8-5+.
What are the key properties of (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol?
(E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-(methylamino)pent-2-ene-1-thiol is sourced from PubChem (CID 126727999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).