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

C10H8F2N2O2S3 — CID 100675872

IUPAC2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(CSc2cc(F)ccc2F)s1
InChIInChI=1S/C10H8F2N2O2S3/c1-19(15,16)10-14-13-9(18-10)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3
InChIKeyWCQPKZRRNROGQD-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.51
Rot. Bonds4

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

2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 100675872) has the molecular formula C10H8F2N2O2S3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID100675872
Molecular FormulaC10H8F2N2O2S3
Molecular Weight322.38 g/mol
Exact Mass321.97
IUPAC Name2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(CSc2cc(F)ccc2F)s1
InChIInChI=1S/C10H8F2N2O2S3/c1-19(15,16)10-14-13-9(18-10)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3
InChIKeyWCQPKZRRNROGQD-UHFFFAOYSA-N
XLogP2.51
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 100675872) is 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(CSc2cc(F)ccc2F)s1.
What is the InChIKey of 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is WCQPKZRRNROGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2S3/c1-19(15,16)10-14-13-9(18-10)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 322.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 100675872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).