7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one

C10H15O2S- — CID 58100465

IUPAC7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS[O-])C(=O)C2
InChIInChI=1S/C10H16O2S/c1-9(2)7-3-4-10(9,6-13-12)8(11)5-7/h7,12H,3-6H2,1-2H3/p-1
InChIKeyFJBBLDYGUPCUDP-UHFFFAOYSA-M
MW199.29 g/mol
LogP2.25
Rot. Bonds2

About 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 58100465) has the molecular formula C10H15O2S- and a molecular weight of 199.29 g/mol. Its IUPAC name is 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID58100465
Molecular FormulaC10H15O2S-
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS[O-])C(=O)C2
InChIInChI=1S/C10H16O2S/c1-9(2)7-3-4-10(9,6-13-12)8(11)5-7/h7,12H,3-6H2,1-2H3/p-1
InChIKeyFJBBLDYGUPCUDP-UHFFFAOYSA-M
XLogP2.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide
CID 11379119
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one (CID 58100465) is 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS[O-])C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is FJBBLDYGUPCUDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O2S/c1-9(2)7-3-4-10(9,6-13-12)8(11)5-7/h7,12H,3-6H2,1-2H3/p-1.
What are the key properties of 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 199.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).