1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one

C13H24OS2 — CID 115385916

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
SMILESCCC1SCCSC1C(=O)CCC(C)(C)C
InChIInChI=1S/C13H24OS2/c1-5-11-12(16-9-8-15-11)10(14)6-7-13(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyFVLVNEVCHBMPQP-UHFFFAOYSA-N
MW260.47 g/mol
LogP4.01
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one

1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 115385916) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
PubChem CID115385916
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
SMILESCCC1SCCSC1C(=O)CCC(C)(C)C
InChIInChI=1S/C13H24OS2/c1-5-11-12(16-9-8-15-11)10(14)6-7-13(2,3)4/h11-12H,5-9H2,1-4H3
InChIKeyFVLVNEVCHBMPQP-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one (CID 115385916) is 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one is CCC1SCCSC1C(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is FVLVNEVCHBMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS2/c1-5-11-12(16-9-8-15-11)10(14)6-7-13(2,3)4/h11-12H,5-9H2,1-4H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one?
1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 260.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 115385916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).