3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one

C12H12OS — CID 18934697

IUPAC3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one
SMILESO=C1CCCc2cc3c(cc21)SCC3
InChIInChI=1S/C12H12OS/c13-11-3-1-2-8-6-9-4-5-14-12(9)7-10(8)11/h6-7H,1-5H2
InChIKeyPCEDMQRNPYDWFL-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.85
Rot. Bonds

About 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one

3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one (PubChem CID 18934697) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one.

Molecular Properties

Compound Name3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one
PubChem CID18934697
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one
SMILESO=C1CCCc2cc3c(cc21)SCC3
InChIInChI=1S/C12H12OS/c13-11-3-1-2-8-6-9-4-5-14-12(9)7-10(8)11/h6-7H,1-5H2
InChIKeyPCEDMQRNPYDWFL-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one?
The IUPAC name of 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one (CID 18934697) is 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one.
What is the SMILES notation for 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one?
The canonical SMILES for 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one is O=C1CCCc2cc3c(cc21)SCC3.
What is the InChIKey of 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one?
The InChIKey is PCEDMQRNPYDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c13-11-3-1-2-8-6-9-4-5-14-12(9)7-10(8)11/h6-7H,1-5H2.
What are the key properties of 3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one?
3,5,6,7-tetrahydro-2H-benzo[f][1]benzothiol-8-one has a molecular weight of 204.29 g/mol, XLogP of 2.85, 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-tetrahydro-2H-benzo[f][1]benzothiol-8-one is sourced from PubChem (CID 18934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).