1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one

C12H22OS2 — CID 14569694

IUPAC1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one
SMILESCCCC(=O)C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C12H22OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h5-9H2,1-4H3
InChIKeySBNPYFHIKDEOQK-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.97
Rot. Bonds3

About 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one

1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one (PubChem CID 14569694) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one
PubChem CID14569694
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one
SMILESCCCC(=O)C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C12H22OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h5-9H2,1-4H3
InChIKeySBNPYFHIKDEOQK-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one (CID 14569694) is 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one is CCCC(=O)C1(C(C)(C)C)SCCCS1.
What is the InChIKey of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one?
The InChIKey is SBNPYFHIKDEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h5-9H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one?
1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one has a molecular weight of 246.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-one is sourced from PubChem (CID 14569694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).