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

C9H5Cl3N2S2 — CID 80607178

IUPAC2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H5Cl3N2S2/c10-6-2-1-5(3-7(6)11)15-4-8-13-14-9(12)16-8/h1-3H,4H2
InChIKeyUTJVTHSFGOZNCD-UHFFFAOYSA-N
MW311.65 g/mol
LogP4.79
Rot. Bonds3

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

2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80607178) has the molecular formula C9H5Cl3N2S2 and a molecular weight of 311.65 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80607178
Molecular FormulaC9H5Cl3N2S2
Molecular Weight311.65 g/mol
Exact Mass309.90
IUPAC Name2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H5Cl3N2S2/c10-6-2-1-5(3-7(6)11)15-4-8-13-14-9(12)16-8/h1-3H,4H2
InChIKeyUTJVTHSFGOZNCD-UHFFFAOYSA-N
XLogP4.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 54.79
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-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80607178) is 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole is Clc1nnc(CSc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is UTJVTHSFGOZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2S2/c10-6-2-1-5(3-7(6)11)15-4-8-13-14-9(12)16-8/h1-3H,4H2.
What are the key properties of 2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 311.65 g/mol, XLogP of 4.79, 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-dichlorophenyl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).