3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole

C14H18N2OS2 — CID 133494060

IUPAC3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole
SMILESCOCc1ccc(Sc2nc(C(C)(C)C)ns2)cc1
InChIInChI=1S/C14H18N2OS2/c1-14(2,3)12-15-13(19-16-12)18-11-7-5-10(6-8-11)9-17-4/h5-8H,9H2,1-4H3
InChIKeyJHVAZOKTSWOEFC-UHFFFAOYSA-N
MW294.45 g/mol
LogP4.13
Rot. Bonds4

About 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole

3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole (PubChem CID 133494060) has the molecular formula C14H18N2OS2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole
PubChem CID133494060
Molecular FormulaC14H18N2OS2
Molecular Weight294.45 g/mol
Exact Mass294.09
IUPAC Name3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole
SMILESCOCc1ccc(Sc2nc(C(C)(C)C)ns2)cc1
InChIInChI=1S/C14H18N2OS2/c1-14(2,3)12-15-13(19-16-12)18-11-7-5-10(6-8-11)9-17-4/h5-8H,9H2,1-4H3
InChIKeyJHVAZOKTSWOEFC-UHFFFAOYSA-N
XLogP4.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole (CID 133494060) is 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole is COCc1ccc(Sc2nc(C(C)(C)C)ns2)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole?
The InChIKey is JHVAZOKTSWOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-14(2,3)12-15-13(19-16-12)18-11-7-5-10(6-8-11)9-17-4/h5-8H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole has a molecular weight of 294.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(methoxymethyl)phenyl]sulfanyl-1,2,4-thiadiazole is sourced from PubChem (CID 133494060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).