1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone

C12H17NO2S — CID 100966908

IUPAC1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone
SMILESCC(=O)N1C(=S)OC2CC3CCC21C3(C)C
InChIInChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9H,4-6H2,1-3H3
InChIKeyJBLMUDWEAIMTCF-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.10
Rot. Bonds

About 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone

1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone (PubChem CID 100966908) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone.

Molecular Properties

Compound Name1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone
PubChem CID100966908
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone
SMILESCC(=O)N1C(=S)OC2CC3CCC21C3(C)C
InChIInChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9H,4-6H2,1-3H3
InChIKeyJBLMUDWEAIMTCF-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone?
The IUPAC name of 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone (CID 100966908) is 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone.
What is the SMILES notation for 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone?
The canonical SMILES for 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone is CC(=O)N1C(=S)OC2CC3CCC21C3(C)C.
What is the InChIKey of 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone?
The InChIKey is JBLMUDWEAIMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9H,4-6H2,1-3H3.
What are the key properties of 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone?
1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone has a molecular weight of 239.34 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)ethanone is sourced from PubChem (CID 100966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).