1-(1,3-dithian-2-yl)hept-6-en-3-ol

C11H20OS2 — CID 583233

IUPAC1-(1,3-dithian-2-yl)hept-6-en-3-ol
SMILESC=CCCC(O)CCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-5-10(12)6-7-11-13-8-4-9-14-11/h2,10-12H,1,3-9H2
InChIKeyONULJONYIFHVTJ-UHFFFAOYSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds6

About 1-(1,3-dithian-2-yl)hept-6-en-3-ol

1-(1,3-dithian-2-yl)hept-6-en-3-ol (PubChem CID 583233) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)hept-6-en-3-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)hept-6-en-3-ol
PubChem CID583233
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name1-(1,3-dithian-2-yl)hept-6-en-3-ol
SMILESC=CCCC(O)CCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-3-5-10(12)6-7-11-13-8-4-9-14-11/h2,10-12H,1,3-9H2
InChIKeyONULJONYIFHVTJ-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.29
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-(1,3-dithian-2-yl)hept-6-en-3-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)hept-6-en-3-ol (CID 583233) is 1-(1,3-dithian-2-yl)hept-6-en-3-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)hept-6-en-3-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)hept-6-en-3-ol is C=CCCC(O)CCC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)hept-6-en-3-ol?
The InChIKey is ONULJONYIFHVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS2/c1-2-3-5-10(12)6-7-11-13-8-4-9-14-11/h2,10-12H,1,3-9H2.
What are the key properties of 1-(1,3-dithian-2-yl)hept-6-en-3-ol?
1-(1,3-dithian-2-yl)hept-6-en-3-ol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)hept-6-en-3-ol is sourced from PubChem (CID 583233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).