5-(1,3-dithian-2-ylidene)pentan-1-ol

C9H16OS2 — CID 101142389

IUPAC5-(1,3-dithian-2-ylidene)pentan-1-ol
SMILESOCCCCC=C1SCCCS1
InChIInChI=1S/C9H16OS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h5,10H,1-4,6-8H2
InChIKeyCBQBYLHCGYSBTL-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.86
Rot. Bonds4

About 5-(1,3-dithian-2-ylidene)pentan-1-ol

5-(1,3-dithian-2-ylidene)pentan-1-ol (PubChem CID 101142389) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 5-(1,3-dithian-2-ylidene)pentan-1-ol.

Molecular Properties

Compound Name5-(1,3-dithian-2-ylidene)pentan-1-ol
PubChem CID101142389
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name5-(1,3-dithian-2-ylidene)pentan-1-ol
SMILESOCCCCC=C1SCCCS1
InChIInChI=1S/C9H16OS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h5,10H,1-4,6-8H2
InChIKeyCBQBYLHCGYSBTL-UHFFFAOYSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(1,3-Dithia-2-cyclohexyl)-5-fluoro-5-heptenol
CID 54100099
(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
CID 139774215
(2R)-2-(1,3-dithian-2-ylidenemethyl)pentan-1-ol
CID 10013667
2-(2-Pent-4-enyl-1,3-dithian-2-yl)ethanol
CID 139252756
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
4-(1,3-Dithian-2-ylidene)butan-1-ol
CID 11171499
4-(1,3-Dithian-2-ylidene)pentan-1-ol
CID 71334589
5-(1,3-Dithiolan-2-ylidene)pentan-1-ol
CID 102474164
(2R)-1-(2-ethenyl-1,3-dithian-2-yl)propan-2-ol
CID 102513535
(2R)-1-(2-ethenyl-1,3-dithian-2-yl)butan-2-ol
CID 102513536

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-ylidene)pentan-1-ol?
The IUPAC name of 5-(1,3-dithian-2-ylidene)pentan-1-ol (CID 101142389) is 5-(1,3-dithian-2-ylidene)pentan-1-ol.
What is the SMILES notation for 5-(1,3-dithian-2-ylidene)pentan-1-ol?
The canonical SMILES for 5-(1,3-dithian-2-ylidene)pentan-1-ol is OCCCCC=C1SCCCS1.
What is the InChIKey of 5-(1,3-dithian-2-ylidene)pentan-1-ol?
The InChIKey is CBQBYLHCGYSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c10-6-3-1-2-5-9-11-7-4-8-12-9/h5,10H,1-4,6-8H2.
What are the key properties of 5-(1,3-dithian-2-ylidene)pentan-1-ol?
5-(1,3-dithian-2-ylidene)pentan-1-ol has a molecular weight of 204.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-ylidene)pentan-1-ol is sourced from PubChem (CID 101142389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).