(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one

C13H22OS — CID 11413508

IUPAC(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)SC[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H22OS/c1-9(2)15-8-13-6-5-10(7-11(13)14)12(13,3)4/h9-10H,5-8H2,1-4H3/t10-,13-/m1/s1
InChIKeyABVAYNRQRSIINZ-ZWNOBZJWSA-N
MW226.38 g/mol
LogP3.52
Rot. Bonds3

About (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one

(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 11413508) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID11413508
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)SC[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C13H22OS/c1-9(2)15-8-13-6-5-10(7-11(13)14)12(13,3)4/h9-10H,5-8H2,1-4H3/t10-,13-/m1/s1
InChIKeyABVAYNRQRSIINZ-ZWNOBZJWSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one (CID 11413508) is (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one is CC(C)SC[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is ABVAYNRQRSIINZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22OS/c1-9(2)15-8-13-6-5-10(7-11(13)14)12(13,3)4/h9-10H,5-8H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 226.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-(propan-2-ylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11413508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).