(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol

C9H19NOS — CID 81064415

IUPAC(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol
SMILESCCOCCN(C)C/C=C/CS
InChIInChI=1S/C9H19NOS/c1-3-11-8-7-10(2)6-4-5-9-12/h4-5,12H,3,6-9H2,1-2H3/b5-4+
InChIKeyZAUCDEXJASMALO-SNAWJCMRSA-N
MW189.32 g/mol
LogP1.44
Rot. Bonds7

About (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol

(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol (PubChem CID 81064415) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol
PubChem CID81064415
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol
SMILESCCOCCN(C)C/C=C/CS
InChIInChI=1S/C9H19NOS/c1-3-11-8-7-10(2)6-4-5-9-12/h4-5,12H,3,6-9H2,1-2H3/b5-4+
InChIKeyZAUCDEXJASMALO-SNAWJCMRSA-N
XLogP1.44
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
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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Related Compounds

5-[methyl-[(E)-4-sulfanylbut-2-enyl]amino]pentan-1-ol
CID 107207389
5-[2-ethoxyethyl(methyl)amino]-3-methylpentane-1-thiol
CID 81063902
1-[2-ethoxyethyl(methyl)amino]pentan-2-ol
CID 81061715
1-bromo-3-[2-ethoxyethyl(methyl)amino]propan-2-ol
CID 112561814
1-[2-ethoxyethyl(methyl)amino]-3-methoxypropan-2-ol
CID 62013826
3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072
1-[2-ethoxyethyl(methyl)amino]butan-2-one
CID 81057911
3-[2-ethoxyethyl(methyl)amino]-2-(ethylamino)propanenitrile
CID 81061726
2-ethoxy-N-methyl-N-(2-piperidin-4-yloxyethyl)ethanamine
CID 81055995
2-(2-ethoxyethoxy)-N-methyl-N-oxidoethanamine
CID 163763277
N'-(2-ethoxyethyl)-N-ethyl-N'-methylbutane-1,4-diamine
CID 81068457
9-[bis(2-ethoxyethyl)amino]nonane-1-thiol
CID 105344268

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol (CID 81064415) is (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol is CCOCCN(C)C/C=C/CS.
What is the InChIKey of (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol?
The InChIKey is ZAUCDEXJASMALO-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H19NOS/c1-3-11-8-7-10(2)6-4-5-9-12/h4-5,12H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol?
(E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol has a molecular weight of 189.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-ethoxyethyl(methyl)amino]but-2-ene-1-thiol is sourced from PubChem (CID 81064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).