bicyclo[4.2.2]decane-7-thiol

C10H18S — CID 138612681

IUPACbicyclo[4.2.2]decane-7-thiol
SMILESSC1CC2CCCCC1CC2
InChIInChI=1S/C10H18S/c11-10-7-8-3-1-2-4-9(10)6-5-8/h8-11H,1-7H2
InChIKeyISMHTPOEGSVKRJ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.28
Rot. Bonds

About bicyclo[4.2.2]decane-7-thiol

bicyclo[4.2.2]decane-7-thiol (PubChem CID 138612681) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is bicyclo[4.2.2]decane-7-thiol.

Molecular Properties

Compound Namebicyclo[4.2.2]decane-7-thiol
PubChem CID138612681
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Namebicyclo[4.2.2]decane-7-thiol
SMILESSC1CC2CCCCC1CC2
InChIInChI=1S/C10H18S/c11-10-7-8-3-1-2-4-9(10)6-5-8/h8-11H,1-7H2
InChIKeyISMHTPOEGSVKRJ-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.28
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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bicyclo[2.2.1]heptane;cycloheptane;methane
CID 142046247
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;bicyclo[2.2.1]heptane;bicyclo[3.2.0]heptane;bicyclo[4.1.0]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[5.2.0]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.2.0]octane
CID 158844254
bicyclo[4.3.1]decane
CID 12592588
(1S,6R)-bicyclo[4.3.1]decane
CID 58154231
octacyclo[35.20.1.19,29.112,27.114,23.139,54.04,32.043,51]dohexacontan-47-amine
CID 170074964
bicyclo[4.2.2]decane;bicyclo[4.3.1]decane;bicyclo[4.3.3]dodecane;bis(bicyclo[3.3.1]nonane);bicyclo[4.2.1]nonane;bicyclo[2.2.2]octane;bicyclo[3.3.3]undecane;bicyclo[4.3.2]undecane;bis(tricyclo[4.2.1.02,5]nonane)
CID 159256082
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.1]decane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[3.3.1]nonane;bis(bicyclo[4.2.1]nonane);bicyclo[2.2.2]octane;bicyclo[3.2.1]octane
CID 160674450
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.3]dodecane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[3.3.3]undecane;bis(bicyclo[4.3.2]undecane)
CID 158680471
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.1]decane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.3.2]undecane
CID 158767319
12-methyltricyclo[8.4.1.12,5]hexadecane
CID 163863196
bicyclo[5.3.1]undecane
CID 14399147
tricyclo[5.3.2.04,9]dodecane
CID 54490019

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.2]decane-7-thiol?
The IUPAC name of bicyclo[4.2.2]decane-7-thiol (CID 138612681) is bicyclo[4.2.2]decane-7-thiol.
What is the SMILES notation for bicyclo[4.2.2]decane-7-thiol?
The canonical SMILES for bicyclo[4.2.2]decane-7-thiol is SC1CC2CCCCC1CC2.
What is the InChIKey of bicyclo[4.2.2]decane-7-thiol?
The InChIKey is ISMHTPOEGSVKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c11-10-7-8-3-1-2-4-9(10)6-5-8/h8-11H,1-7H2.
What are the key properties of bicyclo[4.2.2]decane-7-thiol?
bicyclo[4.2.2]decane-7-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.2]decane-7-thiol is sourced from PubChem (CID 138612681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).