2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol

C8H14O2S — CID 54504918

IUPAC2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SC(C=C)CO
InChIInChI=1S/C8H14O2S/c1-3-7(5-9)11-8(4-2)6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyYEZPKGCOTPFPLN-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.81
Rot. Bonds6

About 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol

2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol (PubChem CID 54504918) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol
PubChem CID54504918
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SC(C=C)CO
InChIInChI=1S/C8H14O2S/c1-3-7(5-9)11-8(4-2)6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyYEZPKGCOTPFPLN-UHFFFAOYSA-N
XLogP0.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol?
The IUPAC name of 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol (CID 54504918) is 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol.
What is the SMILES notation for 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol?
The canonical SMILES for 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol is C=CC(CO)SC(C=C)CO.
What is the InChIKey of 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol?
The InChIKey is YEZPKGCOTPFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-7(5-9)11-8(4-2)6-10/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol?
2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol has a molecular weight of 174.26 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybut-3-en-2-ylsulfanyl)but-3-en-1-ol is sourced from PubChem (CID 54504918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).