(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol

C14H28O4S — CID 104568095

IUPAC(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol
SMILESCCCCOCCOCCOCCOC/C=C/CS
InChIInChI=1S/C14H28O4S/c1-2-3-6-15-8-10-17-12-13-18-11-9-16-7-4-5-14-19/h4-5,19H,2-3,6-14H2,1H3/b5-4+
InChIKeyKCBOZDLQXDLCNA-SNAWJCMRSA-N
MW292.44 g/mol
LogP2.34
Rot. Bonds15

About (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol

(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol (PubChem CID 104568095) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol
PubChem CID104568095
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol
SMILESCCCCOCCOCCOCCOC/C=C/CS
InChIInChI=1S/C14H28O4S/c1-2-3-6-15-8-10-17-12-13-18-11-9-16-7-4-5-14-19/h4-5,19H,2-3,6-14H2,1H3/b5-4+
InChIKeyKCBOZDLQXDLCNA-SNAWJCMRSA-N
XLogP2.34
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-butoxyethoxy)but-2-en-1-amine
CID 77110139
(Z)-1-butoxy-4-chlorobut-2-ene
CID 14686667
1-but-2-enoxybutane
CID 543904
(E)-5-butoxypent-3-enenitrile
CID 19376961
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
(Z)-4-dodecoxybut-2-en-1-ol
CID 6912104
3-butoxy-N-ethylprop-1-en-1-amine
CID 150350485
ethane;1-(2-propoxyethoxy)butane
CID 164535746
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-[(E)-but-2-enoxy]hexadecane
CID 88726636

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol (CID 104568095) is (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol is CCCCOCCOCCOCCOC/C=C/CS.
What is the InChIKey of (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol?
The InChIKey is KCBOZDLQXDLCNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H28O4S/c1-2-3-6-15-8-10-17-12-13-18-11-9-16-7-4-5-14-19/h4-5,19H,2-3,6-14H2,1H3/b5-4+.
What are the key properties of (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol?
(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol has a molecular weight of 292.44 g/mol, XLogP of 2.34, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol is sourced from PubChem (CID 104568095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).