(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone

C10H15N3OS2 — CID 103344934

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCC1SCC(C(=O)c2cnnn2C)SC1C
InChIInChI=1S/C10H15N3OS2/c1-6-7(2)16-9(5-15-6)10(14)8-4-11-12-13(8)3/h4,6-7,9H,5H2,1-3H3
InChIKeyUXOSAHCGLMHSCW-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.62
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone (PubChem CID 103344934) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
PubChem CID103344934
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCC1SCC(C(=O)c2cnnn2C)SC1C
InChIInChI=1S/C10H15N3OS2/c1-6-7(2)16-9(5-15-6)10(14)8-4-11-12-13(8)3/h4,6-7,9H,5H2,1-3H3
InChIKeyUXOSAHCGLMHSCW-UHFFFAOYSA-N
XLogP1.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone (CID 103344934) is (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone is CC1SCC(C(=O)c2cnnn2C)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is UXOSAHCGLMHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS2/c1-6-7(2)16-9(5-15-6)10(14)8-4-11-12-13(8)3/h4,6-7,9H,5H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 257.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 103344934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).