2-prop-2-enyl-1,3-dithian-4-ol

C7H12OS2 — CID 88814445

IUPAC2-prop-2-enyl-1,3-dithian-4-ol
SMILESC=CCC1SCCC(O)S1
InChIInChI=1S/C7H12OS2/c1-2-3-7-9-5-4-6(8)10-7/h2,6-8H,1,3-5H2
InChIKeyRCOXVAAPVLIQEA-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.08
Rot. Bonds2

About 2-prop-2-enyl-1,3-dithian-4-ol

2-prop-2-enyl-1,3-dithian-4-ol (PubChem CID 88814445) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 2-prop-2-enyl-1,3-dithian-4-ol.

Molecular Properties

Compound Name2-prop-2-enyl-1,3-dithian-4-ol
PubChem CID88814445
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name2-prop-2-enyl-1,3-dithian-4-ol
SMILESC=CCC1SCCC(O)S1
InChIInChI=1S/C7H12OS2/c1-2-3-7-9-5-4-6(8)10-7/h2,6-8H,1,3-5H2
InChIKeyRCOXVAAPVLIQEA-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.08
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 2-prop-2-enyl-1,3-dithian-4-ol?
The IUPAC name of 2-prop-2-enyl-1,3-dithian-4-ol (CID 88814445) is 2-prop-2-enyl-1,3-dithian-4-ol.
What is the SMILES notation for 2-prop-2-enyl-1,3-dithian-4-ol?
The canonical SMILES for 2-prop-2-enyl-1,3-dithian-4-ol is C=CCC1SCCC(O)S1.
What is the InChIKey of 2-prop-2-enyl-1,3-dithian-4-ol?
The InChIKey is RCOXVAAPVLIQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-3-7-9-5-4-6(8)10-7/h2,6-8H,1,3-5H2.
What are the key properties of 2-prop-2-enyl-1,3-dithian-4-ol?
2-prop-2-enyl-1,3-dithian-4-ol has a molecular weight of 176.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,3-dithian-4-ol is sourced from PubChem (CID 88814445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).