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

C13H22OS — CID 20649899

IUPAC2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SC1CC2C=CC1C2
InChIInChI=1S/C13H22OS/c1-2-3-4-12(9-14)15-13-8-10-5-6-11(13)7-10/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyDTMPZXMHUYEXSC-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.24
Rot. Bonds6

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

2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol (PubChem CID 20649899) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol
PubChem CID20649899
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol
SMILESCCCCC(CO)SC1CC2C=CC1C2
InChIInChI=1S/C13H22OS/c1-2-3-4-12(9-14)15-13-8-10-5-6-11(13)7-10/h5-6,10-14H,2-4,7-9H2,1H3
InChIKeyDTMPZXMHUYEXSC-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

1-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-2-ol
CID 20649857
1-(2-Bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
CID 20649862
2-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-1-ol
CID 20649895
2-(7-Thiabicyclo[2.2.1]hept-5-en-2-yl)ethanol
CID 68585629
4-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methylthiolan-2-ol
CID 129300171
2-Bicyclo[2.2.1]hept-5-enyl(methylsulfanyl)methanol
CID 166706245
[(1S)-4-ethylsulfanylcyclohex-3-en-1-yl]methanol
CID 130905886
(5-Methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophen-4-yl)methanol
CID 133676172

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol (CID 20649899) is 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol is CCCCC(CO)SC1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol?
The InChIKey is DTMPZXMHUYEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-3-4-12(9-14)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 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol?
2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-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 2-(2-bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-1-ol is sourced from PubChem (CID 20649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).