chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium

C6H9ClFS+ — CID 163740480

IUPACchloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium
SMILESCC/C(=C\C=C\F)[SH+]Cl
InChIInChI=1S/C6H8ClFS/c1-2-6(9-7)4-3-5-8/h3-5H,2H2,1H3/p+1/b5-3+,6-4+
InChIKeyLHHDGNXALMNERW-GGWOSOGESA-O
MW167.66 g/mol
LogP2.73
Rot. Bonds3

About chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium

chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium (PubChem CID 163740480) has the molecular formula C6H9ClFS+ and a molecular weight of 167.66 g/mol. Its IUPAC name is chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium.

Molecular Properties

Compound Namechloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium
PubChem CID163740480
Molecular FormulaC6H9ClFS+
Molecular Weight167.66 g/mol
Exact Mass167.01
IUPAC Namechloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium
SMILESCC/C(=C\C=C\F)[SH+]Cl
InChIInChI=1S/C6H8ClFS/c1-2-6(9-7)4-3-5-8/h3-5H,2H2,1H3/p+1/b5-3+,6-4+
InChIKeyLHHDGNXALMNERW-GGWOSOGESA-O
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.66
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-fluorohepta-2,6-diene-2-thiol
CID 89391231
(3Z)-5-fluorohexa-3,5-diene-2-thione
CID 123764414
4-Fluoro-1-methylcyclohepta-2,4,6-triene-1-thiol
CID 135177208
(2Z,4E)-3,5-difluorohepta-2,4-diene-2-thiol
CID 142087634
7-Fluorocyclohepta-1,3,6-triene-1-thiol
CID 142855774
5-Fluoro-5-methylcyclohepta-1,3,6-triene-1-thiol
CID 145702597
(E)-5-fluoropent-2-ene-2-thiol
CID 164001231
(2E,4E,7E,9Z)-4-fluorododeca-2,4,7,9,11-pentaene-3-thiol
CID 167256222
(3Z)-4-fluorohexa-3,5-diene-3-thiol
CID 169573124
(3Z,5Z)-4-fluorohepta-3,5-diene-3-thiol
CID 169573162
(2Z,4Z)-3-fluorohepta-2,4-diene-2-thiol
CID 170060762
(2E,4E)-4-fluorohepta-2,4-diene-3-thiol
CID 170287863

Frequently Asked Questions

What is the IUPAC name of chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium?
The IUPAC name of chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium (CID 163740480) is chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium.
What is the SMILES notation for chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium?
The canonical SMILES for chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium is CC/C(=C\C=C\F)[SH+]Cl.
What is the InChIKey of chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium?
The InChIKey is LHHDGNXALMNERW-GGWOSOGESA-O. The full InChI is InChI=1S/C6H8ClFS/c1-2-6(9-7)4-3-5-8/h3-5H,2H2,1H3/p+1/b5-3+,6-4+.
What are the key properties of chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium?
chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium has a molecular weight of 167.66 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(3E,5E)-6-fluorohexa-3,5-dien-3-yl]sulfanium is sourced from PubChem (CID 163740480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).