(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol

C12H22S — CID 130388763

IUPAC(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol
SMILESCCC1CC2CCC(C1)C2(C)CS
InChIInChI=1S/C12H22S/c1-3-9-6-10-4-5-11(7-9)12(10,2)8-13/h9-11,13H,3-8H2,1-2H3
InChIKeyLFVPAFSJVLVIIR-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.77
Rot. Bonds2

About (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol

(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol (PubChem CID 130388763) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol.

Molecular Properties

Compound Name(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol
PubChem CID130388763
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol
SMILESCCC1CC2CCC(C1)C2(C)CS
InChIInChI=1S/C12H22S/c1-3-9-6-10-4-5-11(7-9)12(10,2)8-13/h9-11,13H,3-8H2,1-2H3
InChIKeyLFVPAFSJVLVIIR-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.77
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 (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol?
The IUPAC name of (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol (CID 130388763) is (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol.
What is the SMILES notation for (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol?
The canonical SMILES for (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol is CCC1CC2CCC(C1)C2(C)CS.
What is the InChIKey of (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol?
The InChIKey is LFVPAFSJVLVIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-9-6-10-4-5-11(7-9)12(10,2)8-13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol?
(3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol has a molecular weight of 198.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-8-methyl-8-bicyclo[3.2.1]octanyl)methanethiol is sourced from PubChem (CID 130388763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).