[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium

C11H22NO3S+ — CID 11889633

IUPAC[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
SMILESC[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/p+1/t8-,9-,10+,11-/m0/s1
InChIKeyXMKDWHLIEMVMCH-MMWGEVLESA-O
MW248.37 g/mol
LogP-0.71
Rot. Bonds2

About [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium

[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium (PubChem CID 11889633) has the molecular formula C11H22NO3S+ and a molecular weight of 248.37 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
PubChem CID11889633
Molecular FormulaC11H22NO3S+
Molecular Weight248.37 g/mol
Exact Mass248.13
IUPAC Name[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
SMILESC[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/p+1/t8-,9-,10+,11-/m0/s1
InChIKeyXMKDWHLIEMVMCH-MMWGEVLESA-O
XLogP-0.71
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium?
The IUPAC name of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium (CID 11889633) is [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium.
What is the SMILES notation for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium?
The canonical SMILES for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium is C[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium?
The InChIKey is XMKDWHLIEMVMCH-MMWGEVLESA-O. The full InChI is InChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/p+1/t8-,9-,10+,11-/m0/s1.
What are the key properties of [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium?
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium has a molecular weight of 248.37 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 11889633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).