2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C12H22N2O3S — CID 113283762

IUPAC2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1CCCCC1(CN)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-9-6-4-5-7-12(9,8-13)14-10(15)11(2,3)18(14,16)17/h9H,4-8,13H2,1-3H3
InChIKeyVVHTVJGSAREHEZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.84
Rot. Bonds2

About 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 113283762) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID113283762
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1CCCCC1(CN)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H22N2O3S/c1-9-6-4-5-7-12(9,8-13)14-10(15)11(2,3)18(14,16)17/h9H,4-8,13H2,1-3H3
InChIKeyVVHTVJGSAREHEZ-UHFFFAOYSA-N
XLogP0.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 113283762) is 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1CCCCC1(CN)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is VVHTVJGSAREHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-6-4-5-7-12(9,8-13)14-10(15)11(2,3)18(14,16)17/h9H,4-8,13H2,1-3H3.
What are the key properties of 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 274.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-2-methylcyclohexyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 113283762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).