2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol

C13H22OS — CID 71132462

IUPAC2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol
SMILESCC(SCCO)C1(C)C2C=CC(C2)C1C
InChIInChI=1S/C13H22OS/c1-9-11-4-5-12(8-11)13(9,3)10(2)15-7-6-14/h4-5,9-12,14H,6-8H2,1-3H3
InChIKeyYNZRJLBOGMUTKZ-UHFFFAOYSA-N
MW226.38 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol

2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol (PubChem CID 71132462) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol
PubChem CID71132462
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol
SMILESCC(SCCO)C1(C)C2C=CC(C2)C1C
InChIInChI=1S/C13H22OS/c1-9-11-4-5-12(8-11)13(9,3)10(2)15-7-6-14/h4-5,9-12,14H,6-8H2,1-3H3
InChIKeyYNZRJLBOGMUTKZ-UHFFFAOYSA-N
XLogP2.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol?
The IUPAC name of 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol (CID 71132462) is 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol?
The canonical SMILES for 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol is CC(SCCO)C1(C)C2C=CC(C2)C1C.
What is the InChIKey of 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol?
The InChIKey is YNZRJLBOGMUTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-9-11-4-5-12(8-11)13(9,3)10(2)15-7-6-14/h4-5,9-12,14H,6-8H2,1-3H3.
What are the key properties of 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol?
2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol has a molecular weight of 226.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol is sourced from PubChem (CID 71132462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).