(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene

C8H12ClFS — CID 139417196

IUPAC(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene
SMILESC/C=C\C=C(/C)SC(C)(F)Cl
InChIInChI=1S/C8H12ClFS/c1-4-5-6-7(2)11-8(3,9)10/h4-6H,1-3H3/b5-4-,7-6+
InChIKeyKRCASRRMBOCCEQ-SCFJQAPRSA-N
MW194.70 g/mol
LogP4.08
Rot. Bonds3

About (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene

(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene (PubChem CID 139417196) has the molecular formula C8H12ClFS and a molecular weight of 194.70 g/mol. Its IUPAC name is (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene
PubChem CID139417196
Molecular FormulaC8H12ClFS
Molecular Weight194.70 g/mol
Exact Mass194.03
IUPAC Name(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene
SMILESC/C=C\C=C(/C)SC(C)(F)Cl
InChIInChI=1S/C8H12ClFS/c1-4-5-6-7(2)11-8(3,9)10/h4-6H,1-3H3/b5-4-,7-6+
InChIKeyKRCASRRMBOCCEQ-SCFJQAPRSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene?
The IUPAC name of (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene (CID 139417196) is (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene.
What is the SMILES notation for (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene?
The canonical SMILES for (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene is C/C=C\C=C(/C)SC(C)(F)Cl.
What is the InChIKey of (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene?
The InChIKey is KRCASRRMBOCCEQ-SCFJQAPRSA-N. The full InChI is InChI=1S/C8H12ClFS/c1-4-5-6-7(2)11-8(3,9)10/h4-6H,1-3H3/b5-4-,7-6+.
What are the key properties of (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene?
(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene has a molecular weight of 194.70 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene is sourced from PubChem (CID 139417196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).