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

C8H14O2S — CID 57299370

IUPAC1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol
SMILESC=CC(O)CSCC(O)C=C
InChIInChI=1S/C8H14O2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-10H,1-2,5-6H2
InChIKeyQBIJWKKTUMFHCW-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.81
Rot. Bonds6

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

1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol (PubChem CID 57299370) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol.

Molecular Properties

Compound Name1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol
PubChem CID57299370
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol
SMILESC=CC(O)CSCC(O)C=C
InChIInChI=1S/C8H14O2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-10H,1-2,5-6H2
InChIKeyQBIJWKKTUMFHCW-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 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol?
The IUPAC name of 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol (CID 57299370) is 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol.
What is the SMILES notation for 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol?
The canonical SMILES for 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol is C=CC(O)CSCC(O)C=C.
What is the InChIKey of 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol?
The InChIKey is QBIJWKKTUMFHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol?
1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-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 1-(2-hydroxybut-3-enylsulfanyl)but-3-en-2-ol is sourced from PubChem (CID 57299370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).