2-(but-3-enoxymethyl)prop-2-ene-1-thiol

C8H14OS — CID 103073592

IUPAC2-(but-3-enoxymethyl)prop-2-ene-1-thiol
SMILESC=CCCOCC(=C)CS
InChIInChI=1S/C8H14OS/c1-3-4-5-9-6-8(2)7-10/h3,10H,1-2,4-7H2
InChIKeyHIZLBFBUHUBGRO-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.07
Rot. Bonds6

About 2-(but-3-enoxymethyl)prop-2-ene-1-thiol

2-(but-3-enoxymethyl)prop-2-ene-1-thiol (PubChem CID 103073592) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-(but-3-enoxymethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(but-3-enoxymethyl)prop-2-ene-1-thiol
PubChem CID103073592
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-(but-3-enoxymethyl)prop-2-ene-1-thiol
SMILESC=CCCOCC(=C)CS
InChIInChI=1S/C8H14OS/c1-3-4-5-9-6-8(2)7-10/h3,10H,1-2,4-7H2
InChIKeyHIZLBFBUHUBGRO-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.07
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 2-(but-3-enoxymethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(but-3-enoxymethyl)prop-2-ene-1-thiol (CID 103073592) is 2-(but-3-enoxymethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(but-3-enoxymethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(but-3-enoxymethyl)prop-2-ene-1-thiol is C=CCCOCC(=C)CS.
What is the InChIKey of 2-(but-3-enoxymethyl)prop-2-ene-1-thiol?
The InChIKey is HIZLBFBUHUBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-5-9-6-8(2)7-10/h3,10H,1-2,4-7H2.
What are the key properties of 2-(but-3-enoxymethyl)prop-2-ene-1-thiol?
2-(but-3-enoxymethyl)prop-2-ene-1-thiol has a molecular weight of 158.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enoxymethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).