1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride

C14H23ClS — CID 173025632

IUPAC1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride
SMILESCCCC1=S(CCC)CC=CC=CC=C1.Cl
InChIInChI=1S/C14H22S.ClH/c1-3-10-14-11-8-6-5-7-9-13-15(14)12-4-2;/h5-9,11H,3-4,10,12-13H2,1-2H3;1H
InChIKeyQZNWIMVSMHBXRU-UHFFFAOYSA-N
MW258.86 g/mol
LogP4.74
Rot. Bonds4

About 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride

1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride (PubChem CID 173025632) has the molecular formula C14H23ClS and a molecular weight of 258.86 g/mol. Its IUPAC name is 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride.

Molecular Properties

Compound Name1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride
PubChem CID173025632
Molecular FormulaC14H23ClS
Molecular Weight258.86 g/mol
Exact Mass258.12
IUPAC Name1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride
SMILESCCCC1=S(CCC)CC=CC=CC=C1.Cl
InChIInChI=1S/C14H22S.ClH/c1-3-10-14-11-8-6-5-7-9-13-15(14)12-4-2;/h5-9,11H,3-4,10,12-13H2,1-2H3;1H
InChIKeyQZNWIMVSMHBXRU-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2-Butylsulfanylcyclohexa-1,3-diene
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Frequently Asked Questions

What is the IUPAC name of 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride?
The IUPAC name of 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride (CID 173025632) is 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride.
What is the SMILES notation for 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride?
The canonical SMILES for 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride is CCCC1=S(CCC)CC=CC=CC=C1.Cl.
What is the InChIKey of 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride?
The InChIKey is QZNWIMVSMHBXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S.ClH/c1-3-10-14-11-8-6-5-7-9-13-15(14)12-4-2;/h5-9,11H,3-4,10,12-13H2,1-2H3;1H.
What are the key properties of 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride?
1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride has a molecular weight of 258.86 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dipropyl-1λ4-thiacyclonona-1,3,5,7-tetraene;hydrochloride is sourced from PubChem (CID 173025632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).