1-(1,4-dithian-2-yl)but-3-en-1-ol

C8H14OS2 — CID 79972296

IUPAC1-(1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CSCCS1
InChIInChI=1S/C8H14OS2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-9H,1,3-6H2
InChIKeyMTSGOZFPGBWRIJ-UHFFFAOYSA-N
MW190.33 g/mol
LogP1.77
Rot. Bonds3

About 1-(1,4-dithian-2-yl)but-3-en-1-ol

1-(1,4-dithian-2-yl)but-3-en-1-ol (PubChem CID 79972296) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)but-3-en-1-ol
PubChem CID79972296
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name1-(1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CSCCS1
InChIInChI=1S/C8H14OS2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-9H,1,3-6H2
InChIKeyMTSGOZFPGBWRIJ-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-(1,4-dithian-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(1,4-dithian-2-yl)but-3-en-1-ol (CID 79972296) is 1-(1,4-dithian-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(1,4-dithian-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(1,4-dithian-2-yl)but-3-en-1-ol is C=CCC(O)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)but-3-en-1-ol?
The InChIKey is MTSGOZFPGBWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-9H,1,3-6H2.
What are the key properties of 1-(1,4-dithian-2-yl)but-3-en-1-ol?
1-(1,4-dithian-2-yl)but-3-en-1-ol has a molecular weight of 190.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)but-3-en-1-ol is sourced from PubChem (CID 79972296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).