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

C8H14OS2 — CID 54124129

IUPAC3-(1,3-dithian-2-yl)but-3-en-2-ol
SMILESC=C(C(C)O)C1SCCCS1
InChIInChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7-9H,1,3-5H2,2H3
InChIKeyNPTWFIBDGNIJHW-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.12
Rot. Bonds2

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

3-(1,3-dithian-2-yl)but-3-en-2-ol (PubChem CID 54124129) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)but-3-en-2-ol.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)but-3-en-2-ol
PubChem CID54124129
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name3-(1,3-dithian-2-yl)but-3-en-2-ol
SMILESC=C(C(C)O)C1SCCCS1
InChIInChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7-9H,1,3-5H2,2H3
InChIKeyNPTWFIBDGNIJHW-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.12
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 3-(1,3-dithian-2-yl)but-3-en-2-ol?
The IUPAC name of 3-(1,3-dithian-2-yl)but-3-en-2-ol (CID 54124129) is 3-(1,3-dithian-2-yl)but-3-en-2-ol.
What is the SMILES notation for 3-(1,3-dithian-2-yl)but-3-en-2-ol?
The canonical SMILES for 3-(1,3-dithian-2-yl)but-3-en-2-ol is C=C(C(C)O)C1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)but-3-en-2-ol?
The InChIKey is NPTWFIBDGNIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7-9H,1,3-5H2,2H3.
What are the key properties of 3-(1,3-dithian-2-yl)but-3-en-2-ol?
3-(1,3-dithian-2-yl)but-3-en-2-ol has a molecular weight of 190.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)but-3-en-2-ol is sourced from PubChem (CID 54124129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).