N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide

C13H25NO3S — CID 118669227

IUPACN-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO3S/c1-4-5-8-13(2,3)12(15)14-11-6-9-18(16,17)10-7-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHXGMVXBUVUDPDC-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.90
Rot. Bonds5

About N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide

N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide (PubChem CID 118669227) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide
PubChem CID118669227
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO3S/c1-4-5-8-13(2,3)12(15)14-11-6-9-18(16,17)10-7-11/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHXGMVXBUVUDPDC-UHFFFAOYSA-N
XLogP1.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide (CID 118669227) is N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide?
The InChIKey is HXGMVXBUVUDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-5-8-13(2,3)12(15)14-11-6-9-18(16,17)10-7-11/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide?
N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide has a molecular weight of 275.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2,2-dimethylhexanamide is sourced from PubChem (CID 118669227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).