bicyclo[2.1.1]hexane-5-thiol

C6H10S — CID 147048294

IUPACbicyclo[2.1.1]hexane-5-thiol
SMILESSC1C2CCC1C2
InChIInChI=1S/C6H10S/c7-6-4-1-2-5(6)3-4/h4-7H,1-3H2
InChIKeyBAUUAUCHPRWURJ-UHFFFAOYSA-N
MW114.21 g/mol
LogP1.71
Rot. Bonds

About bicyclo[2.1.1]hexane-5-thiol

bicyclo[2.1.1]hexane-5-thiol (PubChem CID 147048294) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is bicyclo[2.1.1]hexane-5-thiol.

Molecular Properties

Compound Namebicyclo[2.1.1]hexane-5-thiol
PubChem CID147048294
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Namebicyclo[2.1.1]hexane-5-thiol
SMILESSC1C2CCC1C2
InChIInChI=1S/C6H10S/c7-6-4-1-2-5(6)3-4/h4-7H,1-3H2
InChIKeyBAUUAUCHPRWURJ-UHFFFAOYSA-N
XLogP1.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol
CID 564742
tricyclo[4.3.1.12,5]undecane
CID 13070377
(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane
CID 124938048
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
CID 98091771
bicyclo[2.2.0]hexane
CID 158697132
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
2,3-dichlorobicyclo[2.2.1]heptane
CID 3613638
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.1.1]hexane-5-thiol?
The IUPAC name of bicyclo[2.1.1]hexane-5-thiol (CID 147048294) is bicyclo[2.1.1]hexane-5-thiol.
What is the SMILES notation for bicyclo[2.1.1]hexane-5-thiol?
The canonical SMILES for bicyclo[2.1.1]hexane-5-thiol is SC1C2CCC1C2.
What is the InChIKey of bicyclo[2.1.1]hexane-5-thiol?
The InChIKey is BAUUAUCHPRWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c7-6-4-1-2-5(6)3-4/h4-7H,1-3H2.
What are the key properties of bicyclo[2.1.1]hexane-5-thiol?
bicyclo[2.1.1]hexane-5-thiol has a molecular weight of 114.21 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.1.1]hexane-5-thiol is sourced from PubChem (CID 147048294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).