5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C15H20N2OS3 — CID 55883184

IUPAC5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCC(C)CCOCCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C15H20N2OS3/c1-12(2)8-9-18-10-11-20-14-16-17(15(19)21-14)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyUQIRTPMCUAYXNB-UHFFFAOYSA-N
MW340.54 g/mol
LogP4.82
Rot. Bonds8

About 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 55883184) has the molecular formula C15H20N2OS3 and a molecular weight of 340.54 g/mol. Its IUPAC name is 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID55883184
Molecular FormulaC15H20N2OS3
Molecular Weight340.54 g/mol
Exact Mass340.07
IUPAC Name5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESCC(C)CCOCCSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C15H20N2OS3/c1-12(2)8-9-18-10-11-20-14-16-17(15(19)21-14)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyUQIRTPMCUAYXNB-UHFFFAOYSA-N
XLogP4.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 55883184) is 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is CC(C)CCOCCSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is UQIRTPMCUAYXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS3/c1-12(2)8-9-18-10-11-20-14-16-17(15(19)21-14)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 340.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 55883184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).