2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole

C7H11ClN2S2 — CID 80606141

IUPAC2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
SMILESCCCCSCc1nnc(Cl)s1
InChIInChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-9-10-7(8)12-6/h2-5H2,1H3
InChIKeyFLFSJQNXFBWQLY-UHFFFAOYSA-N
MW222.77 g/mol
LogP3.22
Rot. Bonds5

About 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole

2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole (PubChem CID 80606141) has the molecular formula C7H11ClN2S2 and a molecular weight of 222.77 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
PubChem CID80606141
Molecular FormulaC7H11ClN2S2
Molecular Weight222.77 g/mol
Exact Mass222.01
IUPAC Name2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole
SMILESCCCCSCc1nnc(Cl)s1
InChIInChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-9-10-7(8)12-6/h2-5H2,1H3
InChIKeyFLFSJQNXFBWQLY-UHFFFAOYSA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole (CID 80606141) is 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole is CCCCSCc1nnc(Cl)s1.
What is the InChIKey of 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
The InChIKey is FLFSJQNXFBWQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-9-10-7(8)12-6/h2-5H2,1H3.
What are the key properties of 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole?
2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole has a molecular weight of 222.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 80606141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).