2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole

C12H14N2O2S3 — CID 122159885

IUPAC2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H14N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyHJTAWIVXWLSPNR-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.80
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 122159885) has the molecular formula C12H14N2O2S3 and a molecular weight of 314.46 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID122159885
Molecular FormulaC12H14N2O2S3
Molecular Weight314.46 g/mol
Exact Mass314.02
IUPAC Name2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H14N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyHJTAWIVXWLSPNR-UHFFFAOYSA-N
XLogP2.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 122159885) is 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCCCS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is HJTAWIVXWLSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S3/c1-10-13-14-12(18-10)17-8-5-9-19(15,16)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 314.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 122159885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).