N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide

C15H29NO3S — CID 130272383

IUPACN-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide
SMILESCCC(C)(C)CCCC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H29NO3S/c1-4-15(2,3)9-5-6-14(17)16-12-13-7-10-20(18,19)11-8-13/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyYHAIKXYAEPZJAT-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.53
Rot. Bonds7

About N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide

N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide (PubChem CID 130272383) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide
PubChem CID130272383
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide
SMILESCCC(C)(C)CCCC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H29NO3S/c1-4-15(2,3)9-5-6-14(17)16-12-13-7-10-20(18,19)11-8-13/h13H,4-12H2,1-3H3,(H,16,17)
InChIKeyYHAIKXYAEPZJAT-UHFFFAOYSA-N
XLogP2.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.53
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]-5,5-dimethylheptanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide (CID 130272383) is N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide is CCC(C)(C)CCCC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide?
The InChIKey is YHAIKXYAEPZJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-4-15(2,3)9-5-6-14(17)16-12-13-7-10-20(18,19)11-8-13/h13H,4-12H2,1-3H3,(H,16,17).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide?
N-[(1,1-dioxothian-4-yl)methyl]-5,5-dimethylheptanamide has a molecular weight of 303.47 g/mol, XLogP of 2.53, 7 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]-5,5-dimethylheptanamide is sourced from PubChem (CID 130272383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).