4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C11H14ClNOS — CID 57216423

IUPAC4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC1(C)C2CCC1c1c2sn(CCl)c1=O
InChIInChI=1S/C11H14ClNOS/c1-11(2)6-3-4-7(11)9-8(6)10(14)13(5-12)15-9/h6-7H,3-5H2,1-2H3
InChIKeyUSTQCSKZXZVHFI-UHFFFAOYSA-N
MW243.76 g/mol
LogP3.11
Rot. Bonds1

About 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 57216423) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID57216423
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC1(C)C2CCC1c1c2sn(CCl)c1=O
InChIInChI=1S/C11H14ClNOS/c1-11(2)6-3-4-7(11)9-8(6)10(14)13(5-12)15-9/h6-7H,3-5H2,1-2H3
InChIKeyUSTQCSKZXZVHFI-UHFFFAOYSA-N
XLogP3.11
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 57056167
(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one
CID 23348641
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
2-(chloromethyl)-1,2-thiazol-5-one
CID 70266497
8-(2,2-dimethylthietan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 131010705
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142037273
4-chloro-3,8-dimethyltricyclo[3.2.1.03,8]octan-2-one
CID 123794569
4,4-dimethyl-1,1-dioxo-2-(2-pyrrolidin-3-ylethyl)thiazetidin-3-one
CID 79887369
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
CID 21431849

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 57216423) is 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is CC1(C)C2CCC1c1c2sn(CCl)c1=O.
What is the InChIKey of 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is USTQCSKZXZVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-11(2)6-3-4-7(11)9-8(6)10(14)13(5-12)15-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 243.76 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-10,10-dimethyl-3-thia-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 57216423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).