4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane

C15H26S3 — CID 88512959

IUPAC4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane
SMILESCC(C)(C)CCC12SCC(CC3CC3)(CS1)CS2
InChIInChI=1S/C15H26S3/c1-13(2,3)6-7-15-16-9-14(10-17-15,11-18-15)8-12-4-5-12/h12H,4-11H2,1-3H3
InChIKeyVGLXHCCUGQMZSI-UHFFFAOYSA-N
MW302.57 g/mol
LogP5.48
Rot. Bonds4

About 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane

4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane (PubChem CID 88512959) has the molecular formula C15H26S3 and a molecular weight of 302.57 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane
PubChem CID88512959
Molecular FormulaC15H26S3
Molecular Weight302.57 g/mol
Exact Mass302.12
IUPAC Name4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane
SMILESCC(C)(C)CCC12SCC(CC3CC3)(CS1)CS2
InChIInChI=1S/C15H26S3/c1-13(2,3)6-7-15-16-9-14(10-17-15,11-18-15)8-12-4-5-12/h12H,4-11H2,1-3H3
InChIKeyVGLXHCCUGQMZSI-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane?
The IUPAC name of 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane (CID 88512959) is 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane is CC(C)(C)CCC12SCC(CC3CC3)(CS1)CS2.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane?
The InChIKey is VGLXHCCUGQMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S3/c1-13(2,3)6-7-15-16-9-14(10-17-15,11-18-15)8-12-4-5-12/h12H,4-11H2,1-3H3.
What are the key properties of 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane?
4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane has a molecular weight of 302.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane is sourced from PubChem (CID 88512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).