5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one

C10H14OS — CID 10352334

IUPAC5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one
SMILESCCCSC1CC(=O)C2C3C1C23
InChIInChI=1S/C10H14OS/c1-2-3-12-6-4-5(11)7-9-8(6)10(7)9/h6-10H,2-4H2,1H3
InChIKeyQYGMWFAESNGZER-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.96
Rot. Bonds3

About 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one

5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one (PubChem CID 10352334) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one.

Molecular Properties

Compound Name5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one
PubChem CID10352334
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one
SMILESCCCSC1CC(=O)C2C3C1C23
InChIInChI=1S/C10H14OS/c1-2-3-12-6-4-5(11)7-9-8(6)10(7)9/h6-10H,2-4H2,1H3
InChIKeyQYGMWFAESNGZER-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one?
The IUPAC name of 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one (CID 10352334) is 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one.
What is the SMILES notation for 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one?
The canonical SMILES for 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one is CCCSC1CC(=O)C2C3C1C23.
What is the InChIKey of 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one?
The InChIKey is QYGMWFAESNGZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-2-3-12-6-4-5(11)7-9-8(6)10(7)9/h6-10H,2-4H2,1H3.
What are the key properties of 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one?
5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one has a molecular weight of 182.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylsulfanyltricyclo[4.1.0.02,7]heptan-3-one is sourced from PubChem (CID 10352334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).