(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

C12H20O2S — CID 7140234

IUPAC(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CSCCO
InChIInChI=1S/C12H20O2S/c1-11-4-3-9(7-10(11)14)12(11,2)8-15-6-5-13/h9,13H,3-8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyCLVRHDSFNQCSKV-MVWJERBFSA-N
MW228.36 g/mol
LogP2.11
Rot. Bonds4

About (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7140234) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7140234
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CSCCO
InChIInChI=1S/C12H20O2S/c1-11-4-3-9(7-10(11)14)12(11,2)8-15-6-5-13/h9,13H,3-8H2,1-2H3/t9-,11+,12+/m0/s1
InChIKeyCLVRHDSFNQCSKV-MVWJERBFSA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 7140234) is (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CSCCO.
What is the InChIKey of (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CLVRHDSFNQCSKV-MVWJERBFSA-N. The full InChI is InChI=1S/C12H20O2S/c1-11-4-3-9(7-10(11)14)12(11,2)8-15-6-5-13/h9,13H,3-8H2,1-2H3/t9-,11+,12+/m0/s1.
What are the key properties of (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-7-(2-hydroxyethylsulfanylmethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7140234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).