2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

C13H13FN2O2S2 — CID 146143495

IUPAC2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1nnc(C2CC2)s1)Cc1ccccc1F
InChIInChI=1S/C13H13FN2O2S2/c14-11-4-2-1-3-10(11)7-20(17,18)8-12-15-16-13(19-12)9-5-6-9/h1-4,9H,5-8H2
InChIKeyNCRPWEFQTKFPEN-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.67
Rot. Bonds5

About 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 146143495) has the molecular formula C13H13FN2O2S2 and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
PubChem CID146143495
Molecular FormulaC13H13FN2O2S2
Molecular Weight312.39 g/mol
Exact Mass312.04
IUPAC Name2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1nnc(C2CC2)s1)Cc1ccccc1F
InChIInChI=1S/C13H13FN2O2S2/c14-11-4-2-1-3-10(11)7-20(17,18)8-12-15-16-13(19-12)9-5-6-9/h1-4,9H,5-8H2
InChIKeyNCRPWEFQTKFPEN-UHFFFAOYSA-N
XLogP2.67
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (CID 146143495) is 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is O=S(=O)(Cc1nnc(C2CC2)s1)Cc1ccccc1F.
What is the InChIKey of 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is NCRPWEFQTKFPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S2/c14-11-4-2-1-3-10(11)7-20(17,18)8-12-15-16-13(19-12)9-5-6-9/h1-4,9H,5-8H2.
What are the key properties of 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 312.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 146143495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).