1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol

C12H22OS — CID 79558330

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol
SMILESCCSCC(O)CC1CC2CCC1C2
InChIInChI=1S/C12H22OS/c1-2-14-8-12(13)7-11-6-9-3-4-10(11)5-9/h9-13H,2-8H2,1H3
InChIKeyDWIUTUPXHZRUKE-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.93
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol

1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol (PubChem CID 79558330) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol
PubChem CID79558330
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol
SMILESCCSCC(O)CC1CC2CCC1C2
InChIInChI=1S/C12H22OS/c1-2-14-8-12(13)7-11-6-9-3-4-10(11)5-9/h9-13H,2-8H2,1H3
InChIKeyDWIUTUPXHZRUKE-UHFFFAOYSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol (CID 79558330) is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol is CCSCC(O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol?
The InChIKey is DWIUTUPXHZRUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-14-8-12(13)7-11-6-9-3-4-10(11)5-9/h9-13H,2-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol has a molecular weight of 214.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethylsulfanylpropan-2-ol is sourced from PubChem (CID 79558330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).