(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol

C9H20N2S — CID 89299757

IUPAC(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol
SMILESCCNC/C=C(/CS)CNCC
InChIInChI=1S/C9H20N2S/c1-3-10-6-5-9(8-12)7-11-4-2/h5,10-12H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyRWUSFJBGOAJKJP-WEVVVXLNSA-N
MW188.34 g/mol
LogP1.06
Rot. Bonds7

About (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol

(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol (PubChem CID 89299757) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol
PubChem CID89299757
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol
SMILESCCNC/C=C(/CS)CNCC
InChIInChI=1S/C9H20N2S/c1-3-10-6-5-9(8-12)7-11-4-2/h5,10-12H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyRWUSFJBGOAJKJP-WEVVVXLNSA-N
XLogP1.06
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol (CID 89299757) is (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol is CCNC/C=C(/CS)CNCC.
What is the InChIKey of (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol?
The InChIKey is RWUSFJBGOAJKJP-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-10-6-5-9(8-12)7-11-4-2/h5,10-12H,3-4,6-8H2,1-2H3/b9-5+.
What are the key properties of (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol?
(E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol has a molecular weight of 188.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(ethylamino)-2-(ethylaminomethyl)but-2-ene-1-thiol is sourced from PubChem (CID 89299757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).