3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole

C15H16N2O3S2 — CID 141087758

IUPAC3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole
SMILESCC1(C)OC=C(COc2nc(SCc3ccccc3)ns2)O1
InChIInChI=1S/C15H16N2O3S2/c1-15(2)19-9-12(20-15)8-18-14-16-13(17-22-14)21-10-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3
InChIKeyZZQYPEZQSMQDJW-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.83
Rot. Bonds6

About 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole

3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole (PubChem CID 141087758) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole
PubChem CID141087758
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole
SMILESCC1(C)OC=C(COc2nc(SCc3ccccc3)ns2)O1
InChIInChI=1S/C15H16N2O3S2/c1-15(2)19-9-12(20-15)8-18-14-16-13(17-22-14)21-10-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3
InChIKeyZZQYPEZQSMQDJW-UHFFFAOYSA-N
XLogP3.83
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole?
The IUPAC name of 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole (CID 141087758) is 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole.
What is the SMILES notation for 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole?
The canonical SMILES for 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole is CC1(C)OC=C(COc2nc(SCc3ccccc3)ns2)O1.
What is the InChIKey of 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole?
The InChIKey is ZZQYPEZQSMQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-15(2)19-9-12(20-15)8-18-14-16-13(17-22-14)21-10-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole?
3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole has a molecular weight of 336.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methoxy]-1,2,4-thiadiazole is sourced from PubChem (CID 141087758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).