5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole

C7H5Cl3F3NS2 — CID 139355896

IUPAC5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
SMILESFC(F)(Cl)C(F)(Cl)CCSc1ncc(Cl)s1
InChIInChI=1S/C7H5Cl3F3NS2/c8-4-3-14-5(16-4)15-2-1-6(9,11)7(10,12)13/h3H,1-2H2
InChIKeyQQYHEPHMKYBCJE-UHFFFAOYSA-N
MW330.61 g/mol
LogP5.01
Rot. Bonds5

About 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole

5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole (PubChem CID 139355896) has the molecular formula C7H5Cl3F3NS2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
PubChem CID139355896
Molecular FormulaC7H5Cl3F3NS2
Molecular Weight330.61 g/mol
Exact Mass328.89
IUPAC Name5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
SMILESFC(F)(Cl)C(F)(Cl)CCSc1ncc(Cl)s1
InChIInChI=1S/C7H5Cl3F3NS2/c8-4-3-14-5(16-4)15-2-1-6(9,11)7(10,12)13/h3H,1-2H2
InChIKeyQQYHEPHMKYBCJE-UHFFFAOYSA-N
XLogP5.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
CID 147744830
2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
CID 146476592
(1S)-1-(5-chloro-1,3-thiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 107126160
2-bromo-5-chloro-1,3-thiazole
CID 18519960
2-(1-benzyltetrazol-5-yl)sulfanyl-5-chloro-1,3-thiazole
CID 18707764
5-chloro-2-iodo-1,3-thiazole
CID 154533494
[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methanamine
CID 107125215
(Z)-3-(5-chloro-1,3-thiazol-2-yl)-2-methylprop-2-en-1-amine
CID 107125937
potassium 5-chloro-1,3-thiazole-2-carboxylate
CID 170907506
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 104921789
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
5-chloro-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709043

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The IUPAC name of 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole (CID 139355896) is 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole is FC(F)(Cl)C(F)(Cl)CCSc1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The InChIKey is QQYHEPHMKYBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3F3NS2/c8-4-3-14-5(16-4)15-2-1-6(9,11)7(10,12)13/h3H,1-2H2.
What are the key properties of 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole has a molecular weight of 330.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 139355896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).