N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide

C12H21NO3S — CID 7259496

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide
SMILESCN(C(=O)C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO3S/c1-13(11-7-8-17(15,16)9-11)12(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyBARYZANWYBXOAC-NSHDSACASA-N
MW259.37 g/mol
LogP1.21
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide (PubChem CID 7259496) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide
PubChem CID7259496
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide
SMILESCN(C(=O)C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO3S/c1-13(11-7-8-17(15,16)9-11)12(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyBARYZANWYBXOAC-NSHDSACASA-N
XLogP1.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide (CID 7259496) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide is CN(C(=O)C1CCCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide?
The InChIKey is BARYZANWYBXOAC-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3S/c1-13(11-7-8-17(15,16)9-11)12(14)10-5-3-2-4-6-10/h10-11H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide has a molecular weight of 259.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 7259496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).