(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione

C18H18S — CID 11076390

IUPAC(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione
SMILESS=C1[C@@H]2CC[C@H]1C/C(=C/C1=Cc3ccccc3C1)C2
InChIInChI=1S/C18H18S/c19-18-16-5-6-17(18)11-13(10-16)7-12-8-14-3-1-2-4-15(14)9-12/h1-4,7-8,16-17H,5-6,9-11H2/b13-7-/t16-,17+/m0/s1
InChIKeySBRHJKXTHNKHNR-QIDGOZRWSA-N
MW266.41 g/mol
LogP4.74
Rot. Bonds1

About (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione

(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione (PubChem CID 11076390) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione.

Molecular Properties

Compound Name(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione
PubChem CID11076390
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione
SMILESS=C1[C@@H]2CC[C@H]1C/C(=C/C1=Cc3ccccc3C1)C2
InChIInChI=1S/C18H18S/c19-18-16-5-6-17(18)11-13(10-16)7-12-8-14-3-1-2-4-15(14)9-12/h1-4,7-8,16-17H,5-6,9-11H2/b13-7-/t16-,17+/m0/s1
InChIKeySBRHJKXTHNKHNR-QIDGOZRWSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octan-8-one
CID 73094979
CID 143131255
CID 143131255
3,4-dihydronaphthalene-2-carbaldehyde;hydron
CID 174414426
(7R,9E)-7-hydroxy-5,6,7,8-tetrahydrobenzo[8]annulene-9-carbaldehyde
CID 135041807
2-Chloromethylsilylindene
CID 22395119
1H-inden-2-ylsilane
CID 137327560
ethane;2-methyl-1H-indene
CID 54388135
dichloro(1H-inden-2-yl)borane
CID 23148935
dilithium;hydride;2-methyl-1H-indene
CID 174389256
2-methyl-1H-indene;titanium(3+);trichloride
CID 157408587
hydron;1H-inden-2-ol
CID 174469237
1H-inden-2-ol;titanium
CID 174394573

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione?
The IUPAC name of (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione (CID 11076390) is (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione.
What is the SMILES notation for (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione?
The canonical SMILES for (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione is S=C1[C@@H]2CC[C@H]1C/C(=C/C1=Cc3ccccc3C1)C2.
What is the InChIKey of (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione?
The InChIKey is SBRHJKXTHNKHNR-QIDGOZRWSA-N. The full InChI is InChI=1S/C18H18S/c19-18-16-5-6-17(18)11-13(10-16)7-12-8-14-3-1-2-4-15(14)9-12/h1-4,7-8,16-17H,5-6,9-11H2/b13-7-/t16-,17+/m0/s1.
What are the key properties of (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione?
(1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione has a molecular weight of 266.41 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1H-inden-2-ylmethylidene)bicyclo[3.2.1]octane-8-thione is sourced from PubChem (CID 11076390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).