(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol

C12H22S — CID 155446054

IUPAC(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol
SMILESCC[C@]12CC[C@@H](C)[C@](S)(C1)C2(C)C
InChIInChI=1S/C12H22S/c1-5-11-7-6-9(2)12(13,8-11)10(11,3)4/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m1/s1
InChIKeyRUXBGMIERUBKNE-ADEWGFFLSA-N
MW198.37 g/mol
LogP3.91
Rot. Bonds1

About (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol

(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol (PubChem CID 155446054) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol.

Molecular Properties

Compound Name(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol
PubChem CID155446054
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol
SMILESCC[C@]12CC[C@@H](C)[C@](S)(C1)C2(C)C
InChIInChI=1S/C12H22S/c1-5-11-7-6-9(2)12(13,8-11)10(11,3)4/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m1/s1
InChIKeyRUXBGMIERUBKNE-ADEWGFFLSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol?
The IUPAC name of (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol (CID 155446054) is (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol.
What is the SMILES notation for (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol?
The canonical SMILES for (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol is CC[C@]12CC[C@@H](C)[C@](S)(C1)C2(C)C.
What is the InChIKey of (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol?
The InChIKey is RUXBGMIERUBKNE-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H22S/c1-5-11-7-6-9(2)12(13,8-11)10(11,3)4/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m1/s1.
What are the key properties of (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol?
(1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol has a molecular weight of 198.37 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol is sourced from PubChem (CID 155446054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).