3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol

C13H22OS2 — CID 10563191

IUPAC3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol
SMILESC=CCC(CC=C)(CCO)C1SCCCS1
InChIInChI=1S/C13H22OS2/c1-3-6-13(7-4-2,8-9-14)12-15-10-5-11-16-12/h3-4,12,14H,1-2,5-11H2
InChIKeyOJDFZQMJCLCXAM-UHFFFAOYSA-N
MW258.45 g/mol
LogP3.70
Rot. Bonds7

About 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol

3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol (PubChem CID 10563191) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol
PubChem CID10563191
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol
SMILESC=CCC(CC=C)(CCO)C1SCCCS1
InChIInChI=1S/C13H22OS2/c1-3-6-13(7-4-2,8-9-14)12-15-10-5-11-16-12/h3-4,12,14H,1-2,5-11H2
InChIKeyOJDFZQMJCLCXAM-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.70
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)-3-prop-2-enylhex-5-en-1-ol?
The IUPAC name of 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol (CID 10563191) is 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol.
What is the SMILES notation for 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol?
The canonical SMILES for 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol is C=CCC(CC=C)(CCO)C1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol?
The InChIKey is OJDFZQMJCLCXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-3-6-13(7-4-2,8-9-14)12-15-10-5-11-16-12/h3-4,12,14H,1-2,5-11H2.
What are the key properties of 3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol?
3-(1,3-dithian-2-yl)-3-prop-2-enylhex-5-en-1-ol has a molecular weight of 258.45 g/mol, XLogP of 3.70, 7 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)-3-prop-2-enylhex-5-en-1-ol is sourced from PubChem (CID 10563191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).