4-[(dimethylamino)methyl]-1,3-dithian-5-one

C7H13NOS2 — CID 15715649

IUPAC4-[(dimethylamino)methyl]-1,3-dithian-5-one
SMILESCN(C)CC1SCSCC1=O
InChIInChI=1S/C7H13NOS2/c1-8(2)3-7-6(9)4-10-5-11-7/h7H,3-5H2,1-2H3
InChIKeyWGZXEIYKCDHRLF-UHFFFAOYSA-N
MW191.32 g/mol
LogP0.92
Rot. Bonds2

About 4-[(dimethylamino)methyl]-1,3-dithian-5-one

4-[(dimethylamino)methyl]-1,3-dithian-5-one (PubChem CID 15715649) has the molecular formula C7H13NOS2 and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1,3-dithian-5-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1,3-dithian-5-one
PubChem CID15715649
Molecular FormulaC7H13NOS2
Molecular Weight191.32 g/mol
Exact Mass191.04
IUPAC Name4-[(dimethylamino)methyl]-1,3-dithian-5-one
SMILESCN(C)CC1SCSCC1=O
InChIInChI=1S/C7H13NOS2/c1-8(2)3-7-6(9)4-10-5-11-7/h7H,3-5H2,1-2H3
InChIKeyWGZXEIYKCDHRLF-UHFFFAOYSA-N
XLogP0.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1,3-dithian-5-one?
The IUPAC name of 4-[(dimethylamino)methyl]-1,3-dithian-5-one (CID 15715649) is 4-[(dimethylamino)methyl]-1,3-dithian-5-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1,3-dithian-5-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-1,3-dithian-5-one is CN(C)CC1SCSCC1=O.
What is the InChIKey of 4-[(dimethylamino)methyl]-1,3-dithian-5-one?
The InChIKey is WGZXEIYKCDHRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS2/c1-8(2)3-7-6(9)4-10-5-11-7/h7H,3-5H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]-1,3-dithian-5-one?
4-[(dimethylamino)methyl]-1,3-dithian-5-one has a molecular weight of 191.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1,3-dithian-5-one is sourced from PubChem (CID 15715649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).