2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole

C9H5ClF2N2S2 — CID 80607381

IUPAC2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESFc1ccc(SCc2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H5ClF2N2S2/c10-9-14-13-8(16-9)4-15-5-1-2-6(11)7(12)3-5/h1-3H,4H2
InChIKeyLJMRBWFXZIRTRA-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.76
Rot. Bonds3

About 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole

2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80607381) has the molecular formula C9H5ClF2N2S2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80607381
Molecular FormulaC9H5ClF2N2S2
Molecular Weight278.74 g/mol
Exact Mass277.96
IUPAC Name2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESFc1ccc(SCc2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H5ClF2N2S2/c10-9-14-13-8(16-9)4-15-5-1-2-6(11)7(12)3-5/h1-3H,4H2
InChIKeyLJMRBWFXZIRTRA-UHFFFAOYSA-N
XLogP3.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80607381) is 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole is Fc1ccc(SCc2nnc(Cl)s2)cc1F.
What is the InChIKey of 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is LJMRBWFXZIRTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2S2/c10-9-14-13-8(16-9)4-15-5-1-2-6(11)7(12)3-5/h1-3H,4H2.
What are the key properties of 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 278.74 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).