4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone

C19H18F3NOS — CID 24652505

IUPAC4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H18F3NOS/c20-19(21,22)14-5-3-9-23(11-14)18(24)16-10-13-8-7-12-4-1-2-6-15(12)17(13)25-16/h1-2,4,6,10,14H,3,5,7-9,11H2
InChIKeyORWSEKXOMMTXHK-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.93
Rot. Bonds1

About 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone

4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 24652505) has the molecular formula C19H18F3NOS and a molecular weight of 365.42 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID24652505
Molecular FormulaC19H18F3NOS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H18F3NOS/c20-19(21,22)14-5-3-9-23(11-14)18(24)16-10-13-8-7-12-4-1-2-6-15(12)17(13)25-16/h1-2,4,6,10,14H,3,5,7-9,11H2
InChIKeyORWSEKXOMMTXHK-UHFFFAOYSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 24652505) is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is ORWSEKXOMMTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NOS/c20-19(21,22)14-5-3-9-23(11-14)18(24)16-10-13-8-7-12-4-1-2-6-15(12)17(13)25-16/h1-2,4,6,10,14H,3,5,7-9,11H2.
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone?
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 365.42 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 24652505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).