N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide

C14H27NO3S — CID 134570478

IUPACN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H27NO3S/c1-4-5-8-14(2,3)13(16)15-11-12-6-9-19(17,18)10-7-12/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyYVEHCZFMXXDRMI-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.14
Rot. Bonds6

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

N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide (PubChem CID 134570478) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide
PubChem CID134570478
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide
SMILESCCCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H27NO3S/c1-4-5-8-14(2,3)13(16)15-11-12-6-9-19(17,18)10-7-12/h12H,4-11H2,1-3H3,(H,15,16)
InChIKeyYVEHCZFMXXDRMI-UHFFFAOYSA-N
XLogP2.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.14
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)methyl]-2,2-dimethylhexanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide (CID 134570478) is N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide is CCCCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide?
The InChIKey is YVEHCZFMXXDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-5-8-14(2,3)13(16)15-11-12-6-9-19(17,18)10-7-12/h12H,4-11H2,1-3H3,(H,15,16).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide?
N-[(1,1-dioxothian-4-yl)methyl]-2,2-dimethylhexanamide has a molecular weight of 289.44 g/mol, XLogP of 2.14, 6 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)methyl]-2,2-dimethylhexanamide is sourced from PubChem (CID 134570478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).