N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide

C15H27NO3S — CID 130253002

IUPACN-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCC(C(=O)NCC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C15H27NO3S/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-20(18,19)10-6-12/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyWDIIIXYTEDSXIW-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.14
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide

N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide (PubChem CID 130253002) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide
PubChem CID130253002
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCC(C(=O)NCC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C15H27NO3S/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-20(18,19)10-6-12/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyWDIIIXYTEDSXIW-UHFFFAOYSA-N
XLogP2.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
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]-4,4-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide (CID 130253002) is N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide is CC1(C)CCC(C(=O)NCC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide?
The InChIKey is WDIIIXYTEDSXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-15(2)7-3-13(4-8-15)14(17)16-11-12-5-9-20(18,19)10-6-12/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide?
N-[(1,1-dioxothian-4-yl)methyl]-4,4-dimethylcyclohexane-1-carboxamide has a molecular weight of 301.45 g/mol, XLogP of 2.14, 3 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]-4,4-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 130253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).