N-(2-oxothiolan-3-yl)cyclohexanecarboxamide

C11H17NO2S — CID 3148029

IUPACN-(2-oxothiolan-3-yl)cyclohexanecarboxamide
SMILESO=C(NC1CCSC1=O)C1CCCCC1
InChIInChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13)
InChIKeyJKQDJCUXWWIOCI-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.72
Rot. Bonds2

About N-(2-oxothiolan-3-yl)cyclohexanecarboxamide

N-(2-oxothiolan-3-yl)cyclohexanecarboxamide (PubChem CID 3148029) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-(2-oxothiolan-3-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2-oxothiolan-3-yl)cyclohexanecarboxamide
PubChem CID3148029
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-(2-oxothiolan-3-yl)cyclohexanecarboxamide
SMILESO=C(NC1CCSC1=O)C1CCCCC1
InChIInChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13)
InChIKeyJKQDJCUXWWIOCI-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4s)-4-(Decanoylamino)-5-Hydroxy-3,4-Dihydro-2h-Thiophenium
CID 24764435
N-[(3S)-2-oxothiolan-3-yl]dodecanamide
CID 50991458
4-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)cyclohexanecarboxamide
CID 2964618
N-[(3S)-2-oxothiolan-3-yl]octanamide
CID 50905017
N-[(3S)-2-oxothiolan-3-yl]hexanamide
CID 50991459
N-[(3S)-2-oxothiolan-3-yl]heptanamide
CID 50991460
2-ethyl-N-(2-oxothiolan-3-yl)butanamide
CID 2938038
2-methyl-N-(2-oxotetrahydrothiophen-3-yl)pentanamide
CID 2904782
N-[(2R)-1-(methylamino)-3-methylsulfanyl-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 145989285
N-(7-amino-1-methylsulfanyl-2-oxoheptan-3-yl)cyclopentanecarboxamide
CID 134356512
2-cyclohexyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide
CID 3899063
2-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49724754

Frequently Asked Questions

What is the IUPAC name of N-(2-oxothiolan-3-yl)cyclohexanecarboxamide?
The IUPAC name of N-(2-oxothiolan-3-yl)cyclohexanecarboxamide (CID 3148029) is N-(2-oxothiolan-3-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(2-oxothiolan-3-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(2-oxothiolan-3-yl)cyclohexanecarboxamide is O=C(NC1CCSC1=O)C1CCCCC1.
What is the InChIKey of N-(2-oxothiolan-3-yl)cyclohexanecarboxamide?
The InChIKey is JKQDJCUXWWIOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c13-10(8-4-2-1-3-5-8)12-9-6-7-15-11(9)14/h8-9H,1-7H2,(H,12,13).
What are the key properties of N-(2-oxothiolan-3-yl)cyclohexanecarboxamide?
N-(2-oxothiolan-3-yl)cyclohexanecarboxamide has a molecular weight of 227.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxothiolan-3-yl)cyclohexanecarboxamide is sourced from PubChem (CID 3148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).