(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol

C10H18OS — CID 130875415

IUPAC(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol
SMILESC[C@@H]1C[C@@]2(C)CS[C@]1(C)C[C@@H]2O
InChIInChI=1S/C10H18OS/c1-7-4-9(2)6-12-10(7,3)5-8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyYHUONDLXKYLKKS-XFWSIPNHSA-N
MW186.32 g/mol
LogP2.29
Rot. Bonds

About (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol

(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol (PubChem CID 130875415) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol.

Molecular Properties

Compound Name(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol
PubChem CID130875415
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol
SMILESC[C@@H]1C[C@@]2(C)CS[C@]1(C)C[C@@H]2O
InChIInChI=1S/C10H18OS/c1-7-4-9(2)6-12-10(7,3)5-8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyYHUONDLXKYLKKS-XFWSIPNHSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol?
The IUPAC name of (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol (CID 130875415) is (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol.
What is the SMILES notation for (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol?
The canonical SMILES for (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol is C[C@@H]1C[C@@]2(C)CS[C@]1(C)C[C@@H]2O.
What is the InChIKey of (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol?
The InChIKey is YHUONDLXKYLKKS-XFWSIPNHSA-N. The full InChI is InChI=1S/C10H18OS/c1-7-4-9(2)6-12-10(7,3)5-8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol?
(1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol has a molecular weight of 186.32 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,7R)-1,4,7-trimethyl-2-thiabicyclo[2.2.2]octan-5-ol is sourced from PubChem (CID 130875415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).