3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one

C11H10OS — CID 82374186

IUPAC3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one
SMILESO=C1Cc2cc3c(cc2S1)CCC3
InChIInChI=1S/C11H10OS/c12-11-6-9-4-7-2-1-3-8(7)5-10(9)13-11/h4-5H,1-3,6H2
InChIKeyYZXATRNUZCUDQN-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.35
Rot. Bonds

About 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one

3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one (PubChem CID 82374186) has the molecular formula C11H10OS and a molecular weight of 190.27 g/mol. Its IUPAC name is 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one.

Molecular Properties

Compound Name3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one
PubChem CID82374186
Molecular FormulaC11H10OS
Molecular Weight190.27 g/mol
Exact Mass190.05
IUPAC Name3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one
SMILESO=C1Cc2cc3c(cc2S1)CCC3
InChIInChI=1S/C11H10OS/c12-11-6-9-4-7-2-1-3-8(7)5-10(9)13-11/h4-5H,1-3,6H2
InChIKeyYZXATRNUZCUDQN-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one?
The IUPAC name of 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one (CID 82374186) is 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one.
What is the SMILES notation for 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one?
The canonical SMILES for 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one is O=C1Cc2cc3c(cc2S1)CCC3.
What is the InChIKey of 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one?
The InChIKey is YZXATRNUZCUDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10OS/c12-11-6-9-4-7-2-1-3-8(7)5-10(9)13-11/h4-5H,1-3,6H2.
What are the key properties of 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one?
3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one has a molecular weight of 190.27 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7-tetrahydrocyclopenta[f][1]benzothiol-2-one is sourced from PubChem (CID 82374186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).