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

C11H11ClN2S2 — CID 80606344

IUPAC2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1ccc(SCc2nnc(Cl)s2)cc1C
InChIInChI=1S/C11H11ClN2S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3
InChIKeyOARZABNYWFECBC-UHFFFAOYSA-N
MW270.81 g/mol
LogP4.10
Rot. Bonds3

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

2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80606344) has the molecular formula C11H11ClN2S2 and a molecular weight of 270.81 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80606344
Molecular FormulaC11H11ClN2S2
Molecular Weight270.81 g/mol
Exact Mass270.01
IUPAC Name2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1ccc(SCc2nnc(Cl)s2)cc1C
InChIInChI=1S/C11H11ClN2S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3
InChIKeyOARZABNYWFECBC-UHFFFAOYSA-N
XLogP4.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 54.10
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-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80606344) is 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is Cc1ccc(SCc2nnc(Cl)s2)cc1C.
What is the InChIKey of 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is OARZABNYWFECBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 270.81 g/mol, XLogP of 4.10, 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-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80606344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).