2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol

C11H20S — CID 20829155

IUPAC2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol
SMILESCC1C2CCC(C2)C1(C)CCS
InChIInChI=1S/C11H20S/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h8-10,12H,3-7H2,1-2H3
InChIKeyNLCFNVBQASELGZ-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.38
Rot. Bonds2

About 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol

2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol (PubChem CID 20829155) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol.

Molecular Properties

Compound Name2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol
PubChem CID20829155
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol
SMILESCC1C2CCC(C2)C1(C)CCS
InChIInChI=1S/C11H20S/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h8-10,12H,3-7H2,1-2H3
InChIKeyNLCFNVBQASELGZ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.38
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 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol?
The IUPAC name of 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol (CID 20829155) is 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol.
What is the SMILES notation for 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol?
The canonical SMILES for 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol is CC1C2CCC(C2)C1(C)CCS.
What is the InChIKey of 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol?
The InChIKey is NLCFNVBQASELGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol?
2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol has a molecular weight of 184.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanethiol is sourced from PubChem (CID 20829155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).