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

C9H13N3OS2 — CID 130602494

IUPAC(3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone
SMILESCC1SCCSC1C(=O)c1cnn(C)n1
InChIInChI=1S/C9H13N3OS2/c1-6-9(15-4-3-14-6)8(13)7-5-10-12(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyXBPCXNIREIQJKV-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.23
Rot. Bonds2

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

(3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone (PubChem CID 130602494) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone
PubChem CID130602494
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name(3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone
SMILESCC1SCCSC1C(=O)c1cnn(C)n1
InChIInChI=1S/C9H13N3OS2/c1-6-9(15-4-3-14-6)8(13)7-5-10-12(2)11-7/h5-6,9H,3-4H2,1-2H3
InChIKeyXBPCXNIREIQJKV-UHFFFAOYSA-N
XLogP1.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone?
The IUPAC name of (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone (CID 130602494) is (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone.
What is the SMILES notation for (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone?
The canonical SMILES for (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone is CC1SCCSC1C(=O)c1cnn(C)n1.
What is the InChIKey of (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone?
The InChIKey is XBPCXNIREIQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-6-9(15-4-3-14-6)8(13)7-5-10-12(2)11-7/h5-6,9H,3-4H2,1-2H3.
What are the key properties of (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone?
(3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone has a molecular weight of 243.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-dithian-2-yl)-(2-methyltriazol-4-yl)methanone is sourced from PubChem (CID 130602494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).