4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene

C10H16S — CID 71362402

IUPAC4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene
SMILESCC1=C2CC(CC1)C(C)(C)S2
InChIInChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h8H,4-6H2,1-3H3
InChIKeyVXJBEAZRXFIYIL-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.59
Rot. Bonds

About 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene

4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene (PubChem CID 71362402) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene.

Molecular Properties

Compound Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene
PubChem CID71362402
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene
SMILESCC1=C2CC(CC1)C(C)(C)S2
InChIInChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h8H,4-6H2,1-3H3
InChIKeyVXJBEAZRXFIYIL-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene?
The IUPAC name of 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene (CID 71362402) is 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene.
What is the SMILES notation for 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene?
The canonical SMILES for 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene is CC1=C2CC(CC1)C(C)(C)S2.
What is the InChIKey of 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene?
The InChIKey is VXJBEAZRXFIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h8H,4-6H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene?
4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene has a molecular weight of 168.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-4-ene is sourced from PubChem (CID 71362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).