3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene

C10H16S2 — CID 121263372

IUPAC3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)SC1(C)SC2C=CC1C2
InChIInChI=1S/C10H16S2/c1-7(2)11-10(3)8-4-5-9(6-8)12-10/h4-5,7-9H,6H2,1-3H3
InChIKeyYLFRKVKIQKGLHE-UHFFFAOYSA-N
MW200.37 g/mol
LogP3.54
Rot. Bonds2

About 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene

3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene (PubChem CID 121263372) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
PubChem CID121263372
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Name3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene
SMILESCC(C)SC1(C)SC2C=CC1C2
InChIInChI=1S/C10H16S2/c1-7(2)11-10(3)8-4-5-9(6-8)12-10/h4-5,7-9H,6H2,1-3H3
InChIKeyYLFRKVKIQKGLHE-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene (CID 121263372) is 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene is CC(C)SC1(C)SC2C=CC1C2.
What is the InChIKey of 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
The InChIKey is YLFRKVKIQKGLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2/c1-7(2)11-10(3)8-4-5-9(6-8)12-10/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene?
3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene has a molecular weight of 200.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-ylsulfanyl-2-thiabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 121263372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).