5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid

C10H14O2S — CID 89206754

IUPAC5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
SMILESCC(=O)C1CC2CC1CC2C(=O)S
InChIInChI=1S/C10H14O2S/c1-5(11)8-3-7-2-6(8)4-9(7)10(12)13/h6-9H,2-4H2,1H3,(H,12,13)
InChIKeyHGJXKROZCUAOID-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.69
Rot. Bonds2

About 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid

5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid (PubChem CID 89206754) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid.

Molecular Properties

Compound Name5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
PubChem CID89206754
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
SMILESCC(=O)C1CC2CC1CC2C(=O)S
InChIInChI=1S/C10H14O2S/c1-5(11)8-3-7-2-6(8)4-9(7)10(12)13/h6-9H,2-4H2,1H3,(H,12,13)
InChIKeyHGJXKROZCUAOID-UHFFFAOYSA-N
XLogP1.69
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid?
The IUPAC name of 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid (CID 89206754) is 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid.
What is the SMILES notation for 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid?
The canonical SMILES for 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid is CC(=O)C1CC2CC1CC2C(=O)S.
What is the InChIKey of 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid?
The InChIKey is HGJXKROZCUAOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-5(11)8-3-7-2-6(8)4-9(7)10(12)13/h6-9H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid?
5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid has a molecular weight of 198.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid is sourced from PubChem (CID 89206754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).