3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene

C19H18F2S — CID 146254048

IUPAC3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene
SMILESFc1cccc2c1sc1c(F)c(CCC3CCCC3)ccc12
InChIInChI=1S/C19H18F2S/c20-16-7-3-6-14-15-11-10-13(9-8-12-4-1-2-5-12)17(21)19(15)22-18(14)16/h3,6-7,10-12H,1-2,4-5,8-9H2
InChIKeyIIFMPVCMBDNZKC-UHFFFAOYSA-N
MW316.42 g/mol
LogP6.46
Rot. Bonds3

About 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene

3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene (PubChem CID 146254048) has the molecular formula C19H18F2S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene.

Molecular Properties

Compound Name3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene
PubChem CID146254048
Molecular FormulaC19H18F2S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene
SMILESFc1cccc2c1sc1c(F)c(CCC3CCCC3)ccc12
InChIInChI=1S/C19H18F2S/c20-16-7-3-6-14-15-11-10-13(9-8-12-4-1-2-5-12)17(21)19(15)22-18(14)16/h3,6-7,10-12H,1-2,4-5,8-9H2
InChIKeyIIFMPVCMBDNZKC-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[2-(1,3-dioxolan-2-yl)ethyl]-4,6-difluorodibenzofuran
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1-(2-cyclohexylethyl)-2,3-dimethoxybenzene
CID 140989777
2-(cyclobutylmethyl)-6-fluoroaniline
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1-chloro-2-(2-cyclohexylethyl)benzene
CID 57280256
3-(cyclobutylmethoxy)-8-ethyl-4,6,7-trifluoronaphtho[2,3-b][1]benzothiole
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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene?
The IUPAC name of 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene (CID 146254048) is 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene.
What is the SMILES notation for 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene?
The canonical SMILES for 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene is Fc1cccc2c1sc1c(F)c(CCC3CCCC3)ccc12.
What is the InChIKey of 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene?
The InChIKey is IIFMPVCMBDNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2S/c20-16-7-3-6-14-15-11-10-13(9-8-12-4-1-2-5-12)17(21)19(15)22-18(14)16/h3,6-7,10-12H,1-2,4-5,8-9H2.
What are the key properties of 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene?
3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene has a molecular weight of 316.42 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylethyl)-4,6-difluorodibenzothiophene is sourced from PubChem (CID 146254048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).