2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene

C9H14S2 — CID 574213

IUPAC2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene
SMILESCSC1=C(SC)C2CCC1C2
InChIInChI=1S/C9H14S2/c1-10-8-6-3-4-7(5-6)9(8)11-2/h6-7H,3-5H2,1-2H3
InChIKeyPTTBFOZJVZUWTO-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.35
Rot. Bonds2

About 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene

2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 574213) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene
PubChem CID574213
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene
SMILESCSC1=C(SC)C2CCC1C2
InChIInChI=1S/C9H14S2/c1-10-8-6-3-4-7(5-6)9(8)11-2/h6-7H,3-5H2,1-2H3
InChIKeyPTTBFOZJVZUWTO-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bicyclo[2.2.1]hept-2-enyl-methyl-methylidene-lambda4-sulfane
CID 163700413
2-Ethylsulfanylbicyclo[2.2.1]hept-2-ene
CID 173565870

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene (CID 574213) is 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene is CSC1=C(SC)C2CCC1C2.
What is the InChIKey of 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is PTTBFOZJVZUWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-10-8-6-3-4-7(5-6)9(8)11-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene?
2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 186.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylsulfanyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).