1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

C10H16S — CID 5446

IUPAC1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
SMILESCC12CCC(CC1=S)C2(C)C
InChIInChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
InChIKeyAAADKYXUTOBAGS-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.20
Rot. Bonds

About 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione (PubChem CID 5446) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione.

Molecular Properties

Compound Name1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
PubChem CID5446
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione
SMILESCC12CCC(CC1=S)C2(C)C
InChIInChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
InChIKeyAAADKYXUTOBAGS-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione?
The IUPAC name of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione (CID 5446) is 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione.
What is the SMILES notation for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione?
The canonical SMILES for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione is CC12CCC(CC1=S)C2(C)C.
What is the InChIKey of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione?
The InChIKey is AAADKYXUTOBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3.
What are the key properties of 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione?
1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione has a molecular weight of 168.30 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione is sourced from PubChem (CID 5446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).