(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene

C10H16S — CID 59107268

IUPAC(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene
SMILES[3H]CSC1C2C=CC1[C@@H](C)[C@@H]2C
InChIInChI=1S/C10H16S/c1-6-7(2)9-5-4-8(6)10(9)11-3/h4-10H,1-3H3/t6-,7-,8?,9?,10?/m0/s1/i3T
InChIKeyKHYQFMYSVVNKKO-CKOCMNGLSA-N
MW170.31 g/mol
LogP2.81
Rot. Bonds2

About (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene

(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 59107268) has the molecular formula C10H16S and a molecular weight of 170.31 g/mol. Its IUPAC name is (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene
PubChem CID59107268
Molecular FormulaC10H16S
Molecular Weight170.31 g/mol
Exact Mass170.11
IUPAC Name(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene
SMILES[3H]CSC1C2C=CC1[C@@H](C)[C@@H]2C
InChIInChI=1S/C10H16S/c1-6-7(2)9-5-4-8(6)10(9)11-3/h4-10H,1-3H3/t6-,7-,8?,9?,10?/m0/s1/i3T
InChIKeyKHYQFMYSVVNKKO-CKOCMNGLSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S,6S)-5-fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 15131266
5-Fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 72745753
5-(Butylthio)-2-norbornene
CID 129809750
Spiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]
CID 134855638
(2R,10R)-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene
CID 134932283
(2R,10R)-8-methyl-6,9-dithiatetracyclo[9.2.1.02,10.03,7]tetradeca-4,7,12-triene
CID 134933562
3',3'-Dideuteriospiro[bicyclo[2.2.1]hept-2-ene-5,2'-thiirane]
CID 134975253
5-(2-Butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene
CID 20649950
5-(3-Butylsulfanylpropyl)bicyclo[2.2.1]hept-2-ene
CID 20649952
5-Ethylsulfanylbicyclo[2.2.1]hept-2-ene
CID 21426231
5-Methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 67388504
2-[(E)-2-[2-[(E)-but-1-enyl]cyclopentyl]ethenyl]thiolane
CID 70946890

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene (CID 59107268) is (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene is [3H]CSC1C2C=CC1[C@@H](C)[C@@H]2C.
What is the InChIKey of (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is KHYQFMYSVVNKKO-CKOCMNGLSA-N. The full InChI is InChI=1S/C10H16S/c1-6-7(2)9-5-4-8(6)10(9)11-3/h4-10H,1-3H3/t6-,7-,8?,9?,10?/m0/s1/i3T.
What are the key properties of (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene?
(5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 170.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dimethyl-7-(tritiomethylsulfanyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59107268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).