N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide

C16H31NO3S — CID 130266262

IUPACN-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide
SMILESCC(C)(C)CCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)8-9-16(4,5)14(18)17-12-13-6-10-21(19,20)11-7-13/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeySZBUPYUMLKEEDG-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.78
Rot. Bonds5

About N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide

N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide (PubChem CID 130266262) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide
PubChem CID130266262
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide
SMILESCC(C)(C)CCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H31NO3S/c1-15(2,3)8-9-16(4,5)14(18)17-12-13-6-10-21(19,20)11-7-13/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeySZBUPYUMLKEEDG-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.78
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]-2,2,5,5-tetramethylhexanamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide (CID 130266262) is N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide is CC(C)(C)CCC(C)(C)C(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide?
The InChIKey is SZBUPYUMLKEEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-15(2,3)8-9-16(4,5)14(18)17-12-13-6-10-21(19,20)11-7-13/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide?
N-[(1,1-dioxothian-4-yl)methyl]-2,2,5,5-tetramethylhexanamide has a molecular weight of 317.50 g/mol, XLogP of 2.78, 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)methyl]-2,2,5,5-tetramethylhexanamide is sourced from PubChem (CID 130266262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).