(E)-6-ethoxyhex-2-ene-1-thiol

C8H16OS — CID 88600671

IUPAC(E)-6-ethoxyhex-2-ene-1-thiol
SMILESCCOCCC/C=C/CS
InChIInChI=1S/C8H16OS/c1-2-9-7-5-3-4-6-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyBEESASRGQXTMSV-GQCTYLIASA-N
MW160.28 g/mol
LogP2.29
Rot. Bonds6

About (E)-6-ethoxyhex-2-ene-1-thiol

(E)-6-ethoxyhex-2-ene-1-thiol (PubChem CID 88600671) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (E)-6-ethoxyhex-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-6-ethoxyhex-2-ene-1-thiol
PubChem CID88600671
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(E)-6-ethoxyhex-2-ene-1-thiol
SMILESCCOCCC/C=C/CS
InChIInChI=1S/C8H16OS/c1-2-9-7-5-3-4-6-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyBEESASRGQXTMSV-GQCTYLIASA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-6-ethoxyhex-2-ene-1-thiol?
The IUPAC name of (E)-6-ethoxyhex-2-ene-1-thiol (CID 88600671) is (E)-6-ethoxyhex-2-ene-1-thiol.
What is the SMILES notation for (E)-6-ethoxyhex-2-ene-1-thiol?
The canonical SMILES for (E)-6-ethoxyhex-2-ene-1-thiol is CCOCCC/C=C/CS.
What is the InChIKey of (E)-6-ethoxyhex-2-ene-1-thiol?
The InChIKey is BEESASRGQXTMSV-GQCTYLIASA-N. The full InChI is InChI=1S/C8H16OS/c1-2-9-7-5-3-4-6-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4+.
What are the key properties of (E)-6-ethoxyhex-2-ene-1-thiol?
(E)-6-ethoxyhex-2-ene-1-thiol has a molecular weight of 160.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-ethoxyhex-2-ene-1-thiol is sourced from PubChem (CID 88600671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).