3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

C16H15ClF6N4S5 — CID 162144119

IUPAC3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nc(Cl)ns1.FC(F)=C(F)CCSc1nnc(SCC2CC2)s1
InChIInChI=1S/C10H11F3N2S3.C6H4ClF3N2S2/c11-7(8(12)13)3-4-16-9-14-15-10(18-9)17-5-6-1-2-6;7-5-11-6(14-12-5)13-2-1-3(8)4(9)10/h6H,1-5H2;1-2H2
InChIKeyZKIAMKNAFULDES-UHFFFAOYSA-N
MW573.10 g/mol
LogP8.35
Rot. Bonds11

About 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole

3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 162144119) has the molecular formula C16H15ClF6N4S5 and a molecular weight of 573.10 g/mol. Its IUPAC name is 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID162144119
Molecular FormulaC16H15ClF6N4S5
Molecular Weight573.10 g/mol
Exact Mass571.95
IUPAC Name3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
SMILESFC(F)=C(F)CCSc1nc(Cl)ns1.FC(F)=C(F)CCSc1nnc(SCC2CC2)s1
InChIInChI=1S/C10H11F3N2S3.C6H4ClF3N2S2/c11-7(8(12)13)3-4-16-9-14-15-10(18-9)17-5-6-1-2-6;7-5-11-6(14-12-5)13-2-1-3(8)4(9)10/h6H,1-5H2;1-2H2
InChIKeyZKIAMKNAFULDES-UHFFFAOYSA-N
XLogP8.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole with MolForge

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Related Compounds

2-methyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 135334487
2-(cyclopropylmethylsulfanyl)-5-methyl-1,3,4-thiadiazole
CID 54026065
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 134092918
ethyl 5-[[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2-oxazole-3-carboxylate
CID 23791568
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]-N-ethoxymethanimine
CID 150679709
1-[5-chloro-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-yl]-N-ethoxymethanimine
CID 155231130
N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 134093060
3-chloro-N-[5-(cyclopropylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 42805599
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
CID 155226750
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
CID 107304548
2-methylsulfanyl-5-(2-piperidin-4-ylethylsulfanyl)-1,3,4-thiadiazole
CID 105061392
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006956

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole (CID 162144119) is 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is FC(F)=C(F)CCSc1nc(Cl)ns1.FC(F)=C(F)CCSc1nnc(SCC2CC2)s1.
What is the InChIKey of 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is ZKIAMKNAFULDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S3.C6H4ClF3N2S2/c11-7(8(12)13)3-4-16-9-14-15-10(18-9)17-5-6-1-2-6;7-5-11-6(14-12-5)13-2-1-3(8)4(9)10/h6H,1-5H2;1-2H2.
What are the key properties of 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole?
3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 573.10 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,2,4-thiadiazole;2-(cyclopropylmethylsulfanyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 162144119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).