(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone

C10H15N3OS2 — CID 114686140

IUPAC(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCCC1SCCSC1C(=O)c1cnnn1C
InChIInChI=1S/C10H15N3OS2/c1-3-8-10(16-5-4-15-8)9(14)7-6-11-12-13(7)2/h6,8,10H,3-5H2,1-2H3
InChIKeyHWLZJVWGVKSZSZ-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.62
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone

(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone (PubChem CID 114686140) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
PubChem CID114686140
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone
SMILESCCC1SCCSC1C(=O)c1cnnn1C
InChIInChI=1S/C10H15N3OS2/c1-3-8-10(16-5-4-15-8)9(14)7-6-11-12-13(7)2/h6,8,10H,3-5H2,1-2H3
InChIKeyHWLZJVWGVKSZSZ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone (CID 114686140) is (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone is CCC1SCCSC1C(=O)c1cnnn1C.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is HWLZJVWGVKSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS2/c1-3-8-10(16-5-4-15-8)9(14)7-6-11-12-13(7)2/h6,8,10H,3-5H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 257.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114686140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).