4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one

C12H23NO3S — CID 58143472

IUPAC4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one
SMILESCC(=O)CC(CC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C12H23NO3S/c1-10(14)8-12(13(2)3)9-11-4-6-17(15,16)7-5-11/h11-12H,4-9H2,1-3H3
InChIKeyCSLYPZQWFLXEGR-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.11
Rot. Bonds5

About 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one

4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one (PubChem CID 58143472) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one
PubChem CID58143472
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one
SMILESCC(=O)CC(CC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C12H23NO3S/c1-10(14)8-12(13(2)3)9-11-4-6-17(15,16)7-5-11/h11-12H,4-9H2,1-3H3
InChIKeyCSLYPZQWFLXEGR-UHFFFAOYSA-N
XLogP1.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one?
The IUPAC name of 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one (CID 58143472) is 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one.
What is the SMILES notation for 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one?
The canonical SMILES for 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one is CC(=O)CC(CC1CCS(=O)(=O)CC1)N(C)C.
What is the InChIKey of 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one?
The InChIKey is CSLYPZQWFLXEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(14)8-12(13(2)3)9-11-4-6-17(15,16)7-5-11/h11-12H,4-9H2,1-3H3.
What are the key properties of 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one?
4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one has a molecular weight of 261.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-5-(1,1-dioxothian-4-yl)pentan-2-one is sourced from PubChem (CID 58143472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).