1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol

C13H22OS — CID 20649862

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
SMILESCCCCC(O)CSC1CC2C=CC1C2
InChIInChI=1S/C13H22OS/c1-2-3-4-12(14)9-15-13-8-10-5-6-11(13)7-10/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyINOWAUKZXZFTSM-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.24
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol

1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol (PubChem CID 20649862) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
PubChem CID20649862
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
SMILESCCCCC(O)CSC1CC2C=CC1C2
InChIInChI=1S/C13H22OS/c1-2-3-4-12(14)9-15-13-8-10-5-6-11(13)7-10/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyINOWAUKZXZFTSM-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
1-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-2-ol
CID 20649857
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-1-ol
CID 20649895
2-(2-Bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol
CID 20649899
1-Cyclopent-2-en-1-yl-2-[dimethyl(methyl)-lambda4-sulfanyl]ethanol
CID 91475778
1-Cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
CID 148659264
1-(2-Thiabicyclo[2.2.1]hept-5-en-3-yl)propan-1-ol
CID 14141733
(1R)-1-[(1S,3S,4R)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]propan-1-ol
CID 14141735
(1R)-1-[(1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]propan-1-ol
CID 131041854
2-[Butyl(butylidene)-lambda4-sulfanyl]-1-(5-methylcyclohex-3-en-1-yl)ethanol
CID 145553724
2-(Cyclopent-3-en-1-yl)-1-(2-methylthiolan-2-yl)ethan-1-ol
CID 164652641

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol (CID 20649862) is 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol is CCCCC(O)CSC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol?
The InChIKey is INOWAUKZXZFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-3-4-12(14)9-15-13-8-10-5-6-11(13)7-10/h5-6,10-14H,2-4,7-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol?
1-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol has a molecular weight of 226.38 g/mol, XLogP of 3.24, 6 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]hept-5-enylsulfanyl)hexan-2-ol is sourced from PubChem (CID 20649862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).