4-(butylsulfanylmethyl)-5-chlorothiadiazole

C7H11ClN2S2 — CID 43408125

IUPAC4-(butylsulfanylmethyl)-5-chlorothiadiazole
SMILESCCCCSCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3
InChIKeyYZKIGDPVTSHLFT-UHFFFAOYSA-N
MW222.77 g/mol
LogP3.22
Rot. Bonds5

About 4-(butylsulfanylmethyl)-5-chlorothiadiazole

4-(butylsulfanylmethyl)-5-chlorothiadiazole (PubChem CID 43408125) has the molecular formula C7H11ClN2S2 and a molecular weight of 222.77 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-5-chlorothiadiazole
PubChem CID43408125
Molecular FormulaC7H11ClN2S2
Molecular Weight222.77 g/mol
Exact Mass222.01
IUPAC Name4-(butylsulfanylmethyl)-5-chlorothiadiazole
SMILESCCCCSCc1nnsc1Cl
InChIInChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3
InChIKeyYZKIGDPVTSHLFT-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(butylsulfanylmethyl)-5-chlorothiadiazole (CID 43408125) is 4-(butylsulfanylmethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(butylsulfanylmethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(butylsulfanylmethyl)-5-chlorothiadiazole is CCCCSCc1nnsc1Cl.
What is the InChIKey of 4-(butylsulfanylmethyl)-5-chlorothiadiazole?
The InChIKey is YZKIGDPVTSHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2S2/c1-2-3-4-11-5-6-7(8)12-10-9-6/h2-5H2,1H3.
What are the key properties of 4-(butylsulfanylmethyl)-5-chlorothiadiazole?
4-(butylsulfanylmethyl)-5-chlorothiadiazole 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 4-(butylsulfanylmethyl)-5-chlorothiadiazole is sourced from PubChem (CID 43408125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).