(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol

C11H20OS — CID 166726900

IUPAC(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)C1(O)C[C@H]2CC[C@@H](C1)S2
InChIInChI=1S/C11H20OS/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h8-9,12H,4-7H2,1-3H3/t8-,9+,11?
InChIKeyVBNXSNJOMUNRBM-SLHIUPAKSA-N
MW200.35 g/mol
LogP2.82
Rot. Bonds

About (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol

(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 166726900) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID166726900
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)C1(O)C[C@H]2CC[C@@H](C1)S2
InChIInChI=1S/C11H20OS/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h8-9,12H,4-7H2,1-3H3/t8-,9+,11?
InChIKeyVBNXSNJOMUNRBM-SLHIUPAKSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol (CID 166726900) is (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol is CC(C)(C)C1(O)C[C@H]2CC[C@@H](C1)S2.
What is the InChIKey of (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is VBNXSNJOMUNRBM-SLHIUPAKSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2,3)11(12)6-8-4-5-9(7-11)13-8/h8-9,12H,4-7H2,1-3H3/t8-,9+,11?.
What are the key properties of (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 200.35 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 166726900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).