2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole

C11H11ClN2O3S2 — CID 159980397

IUPAC2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCc1cc(Cl)ccc1OCc1nnc(S(C)(=O)=O)s1
InChIInChI=1S/C11H11ClN2O3S2/c1-7-5-8(12)3-4-9(7)17-6-10-13-14-11(18-10)19(2,15)16/h3-5H,6H2,1-2H3
InChIKeyOFRNFZUJADJACR-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.48
Rot. Bonds4

About 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole

2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 159980397) has the molecular formula C11H11ClN2O3S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID159980397
Molecular FormulaC11H11ClN2O3S2
Molecular Weight318.81 g/mol
Exact Mass317.99
IUPAC Name2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCc1cc(Cl)ccc1OCc1nnc(S(C)(=O)=O)s1
InChIInChI=1S/C11H11ClN2O3S2/c1-7-5-8(12)3-4-9(7)17-6-10-13-14-11(18-10)19(2,15)16/h3-5H,6H2,1-2H3
InChIKeyOFRNFZUJADJACR-UHFFFAOYSA-N
XLogP2.48
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 159980397) is 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole is Cc1cc(Cl)ccc1OCc1nnc(S(C)(=O)=O)s1.
What is the InChIKey of 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is OFRNFZUJADJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S2/c1-7-5-8(12)3-4-9(7)17-6-10-13-14-11(18-10)19(2,15)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 318.81 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 159980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).