7-thiabicyclo[4.2.2]decane

C9H16S — CID 118210351

IUPAC7-thiabicyclo[4.2.2]decane
SMILESC1CCC2CCC(C1)CS2
InChIInChI=1S/C9H16S/c1-2-4-9-6-5-8(3-1)7-10-9/h8-9H,1-7H2
InChIKeyWTRQONSHAAJIOQ-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.07
Rot. Bonds

About 7-thiabicyclo[4.2.2]decane

7-thiabicyclo[4.2.2]decane (PubChem CID 118210351) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 7-thiabicyclo[4.2.2]decane.

Molecular Properties

Compound Name7-thiabicyclo[4.2.2]decane
PubChem CID118210351
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name7-thiabicyclo[4.2.2]decane
SMILESC1CCC2CCC(C1)CS2
InChIInChI=1S/C9H16S/c1-2-4-9-6-5-8(3-1)7-10-9/h8-9H,1-7H2
InChIKeyWTRQONSHAAJIOQ-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dithiabicyclo[2.2.2]octane
CID 175742422
3-oxa-6-thiabicyclo[3.2.2]nonane
CID 118210521
bicyclo[112.2.2]octadecahectane
CID 91239791
bicyclo[4.4.2]dodecane;cyclooctane
CID 158063107
bicyclo[5.5.3]pentadecane
CID 59938678
(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
CID 146233668
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
7-azabicyclo[4.2.2]decane
CID 18518507
bicyclo[4.3.1]decane
CID 12592588
(1S,6R)-bicyclo[4.3.1]decane
CID 58154231

Frequently Asked Questions

What is the IUPAC name of 7-thiabicyclo[4.2.2]decane?
The IUPAC name of 7-thiabicyclo[4.2.2]decane (CID 118210351) is 7-thiabicyclo[4.2.2]decane.
What is the SMILES notation for 7-thiabicyclo[4.2.2]decane?
The canonical SMILES for 7-thiabicyclo[4.2.2]decane is C1CCC2CCC(C1)CS2.
What is the InChIKey of 7-thiabicyclo[4.2.2]decane?
The InChIKey is WTRQONSHAAJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-2-4-9-6-5-8(3-1)7-10-9/h8-9H,1-7H2.
What are the key properties of 7-thiabicyclo[4.2.2]decane?
7-thiabicyclo[4.2.2]decane has a molecular weight of 156.29 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiabicyclo[4.2.2]decane is sourced from PubChem (CID 118210351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).