2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene

C12H16S — CID 121002337

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene
SMILESCc1csc([C@@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C12H16S/c1-8-4-12(13-7-8)11-6-9-2-3-10(11)5-9/h4,7,9-11H,2-3,5-6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyIEZOMCKERBWFDQ-HBNTYKKESA-N
MW192.33 g/mol
LogP3.96
Rot. Bonds1

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene (PubChem CID 121002337) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene
PubChem CID121002337
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene
SMILESCc1csc([C@@H]2C[C@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C12H16S/c1-8-4-12(13-7-8)11-6-9-2-3-10(11)5-9/h4,7,9-11H,2-3,5-6H2,1H3/t9-,10+,11+/m0/s1
InChIKeyIEZOMCKERBWFDQ-HBNTYKKESA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,4S)-2-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane
CID 101176008
2-(2,4-dimethylphenyl)bicyclo[2.2.1]heptane
CID 15514590
2-(2-tert-butyl-5-methylphenyl)bicyclo[2.2.1]heptane
CID 169322267
4-(2-bicyclo[2.2.1]heptanyl)-3H-1,3-thiazol-2-one
CID 130640818
(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
1-(2-bicyclo[2.2.1]heptanyl)-3-methylnaphthalene
CID 153281935
6-[(4R)-2-bicyclo[2.2.1]heptanyl]-1-hydroxy-4-methylpyridin-2-one
CID 139554315
1-[4-(2-bicyclo[2.2.1]heptanyl)-1,3-thiazol-2-yl]ethanamine;hydrochloride
CID 120580472
(1R,2S,4R)-2-cyclopenta-1,3-dien-1-ylbicyclo[2.2.1]heptane
CID 102279327
(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-6-methylpyridine
CID 102340250
4,5-dimethyltricyclo[4.4.0.03,8]dec-4-ene
CID 123554248

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene (CID 121002337) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene is Cc1csc([C@@H]2C[C@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene?
The InChIKey is IEZOMCKERBWFDQ-HBNTYKKESA-N. The full InChI is InChI=1S/C12H16S/c1-8-4-12(13-7-8)11-6-9-2-3-10(11)5-9/h4,7,9-11H,2-3,5-6H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene has a molecular weight of 192.33 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylthiophene is sourced from PubChem (CID 121002337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).