5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole

C8H6Cl2F3NS2 — CID 142226391

IUPAC5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole
SMILESFC(F)C(F)/C=C/Sc1nc(CCl)c(Cl)s1
InChIInChI=1S/C8H6Cl2F3NS2/c9-3-5-6(10)16-8(14-5)15-2-1-4(11)7(12)13/h1-2,4,7H,3H2/b2-1+
InChIKeyJICPMQYGNLMVEN-OWOJBTEDSA-N
MW308.18 g/mol
LogP4.74
Rot. Bonds5

About 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole

5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole (PubChem CID 142226391) has the molecular formula C8H6Cl2F3NS2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole
PubChem CID142226391
Molecular FormulaC8H6Cl2F3NS2
Molecular Weight308.18 g/mol
Exact Mass306.93
IUPAC Name5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole
SMILESFC(F)C(F)/C=C/Sc1nc(CCl)c(Cl)s1
InChIInChI=1S/C8H6Cl2F3NS2/c9-3-5-6(10)16-8(14-5)15-2-1-4(11)7(12)13/h1-2,4,7H,3H2/b2-1+
InChIKeyJICPMQYGNLMVEN-OWOJBTEDSA-N
XLogP4.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole (CID 142226391) is 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole is FC(F)C(F)/C=C/Sc1nc(CCl)c(Cl)s1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole?
The InChIKey is JICPMQYGNLMVEN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H6Cl2F3NS2/c9-3-5-6(10)16-8(14-5)15-2-1-4(11)7(12)13/h1-2,4,7H,3H2/b2-1+.
What are the key properties of 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole?
5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole has a molecular weight of 308.18 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-[(E)-3,4,4-trifluorobut-1-enyl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 142226391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).