trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one

C12H24N2O3S — CID 163657773

IUPACtrans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one
SMILESC[C@H]1CCCCCCCS(=O)(=O)NC(=O)[C@]1(C)N
InChIInChI=1S/C12H24N2O3S/c1-10-8-6-4-3-5-7-9-18(16,17)14-11(15)12(10,2)13/h10H,3-9,13H2,1-2H3,(H,14,15)/t10-,12+/m0/s1
InChIKeyIRSXVALQNIEAJH-CMPLNLGQSA-N
MW276.40 g/mol
LogP1.14
Rot. Bonds

About trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one

trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one (PubChem CID 163657773) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one.

Molecular Properties

Compound Nametrans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one
PubChem CID163657773
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Nametrans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one
SMILESC[C@H]1CCCCCCCS(=O)(=O)NC(=O)[C@]1(C)N
InChIInChI=1S/C12H24N2O3S/c1-10-8-6-4-3-5-7-9-18(16,17)14-11(15)12(10,2)13/h10H,3-9,13H2,1-2H3,(H,14,15)/t10-,12+/m0/s1
InChIKeyIRSXVALQNIEAJH-CMPLNLGQSA-N
XLogP1.14
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one?
The IUPAC name of trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one (CID 163657773) is trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one.
What is the SMILES notation for trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one?
The canonical SMILES for trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one is C[C@H]1CCCCCCCS(=O)(=O)NC(=O)[C@]1(C)N.
What is the InChIKey of trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one?
The InChIKey is IRSXVALQNIEAJH-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10-8-6-4-3-5-7-9-18(16,17)14-11(15)12(10,2)13/h10H,3-9,13H2,1-2H3,(H,14,15)/t10-,12+/m0/s1.
What are the key properties of trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one?
trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one has a molecular weight of 276.40 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5S)-4-amino-4,5-dimethyl-1,1-dioxo-1λ6-thia-2-azacyclododecan-3-one is sourced from PubChem (CID 163657773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).