1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone

C10H15N3OS2 — CID 107047386

IUPAC1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cn(C)nn1
InChIInChI=1S/C10H15N3OS2/c1-7-10(16-4-3-15-7)9(14)5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3
InChIKeySDIJBVYUUPIRFU-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.16
Rot. Bonds3

About 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107047386) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107047386
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cn(C)nn1
InChIInChI=1S/C10H15N3OS2/c1-7-10(16-4-3-15-7)9(14)5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3
InChIKeySDIJBVYUUPIRFU-UHFFFAOYSA-N
XLogP1.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107047386) is 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone is CC1SCCSC1C(=O)Cc1cn(C)nn1.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is SDIJBVYUUPIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS2/c1-7-10(16-4-3-15-7)9(14)5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 257.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107047386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).