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

C10H9ClN2O2S3 — CID 80606544

IUPAC2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(SCc2nnc(Cl)s2)cc1
InChIInChI=1S/C10H9ClN2O2S3/c1-18(14,15)8-4-2-7(3-5-8)16-6-9-12-13-10(11)17-9/h2-5H,6H2,1H3
InChIKeyQGYDHBMIZIBZBL-UHFFFAOYSA-N
MW320.85 g/mol
LogP2.89
Rot. Bonds4

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

2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80606544) has the molecular formula C10H9ClN2O2S3 and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80606544
Molecular FormulaC10H9ClN2O2S3
Molecular Weight320.85 g/mol
Exact Mass319.95
IUPAC Name2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1ccc(SCc2nnc(Cl)s2)cc1
InChIInChI=1S/C10H9ClN2O2S3/c1-18(14,15)8-4-2-7(3-5-8)16-6-9-12-13-10(11)17-9/h2-5H,6H2,1H3
InChIKeyQGYDHBMIZIBZBL-UHFFFAOYSA-N
XLogP2.89
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80606544) is 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is CS(=O)(=O)c1ccc(SCc2nnc(Cl)s2)cc1.
What is the InChIKey of 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is QGYDHBMIZIBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S3/c1-18(14,15)8-4-2-7(3-5-8)16-6-9-12-13-10(11)17-9/h2-5H,6H2,1H3.
What are the key properties of 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 320.85 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80606544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).