4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile

C12H8FNO2S2 — CID 64692827

IUPAC4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C12H8FNO2S2/c13-11-4-3-9(7-14)6-10(11)8-18(15,16)12-2-1-5-17-12/h1-6H,8H2
InChIKeyRUCMZDRKEQJWCW-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.73
Rot. Bonds3

About 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile

4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile (PubChem CID 64692827) has the molecular formula C12H8FNO2S2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
PubChem CID64692827
Molecular FormulaC12H8FNO2S2
Molecular Weight281.33 g/mol
Exact Mass281.00
IUPAC Name4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C12H8FNO2S2/c13-11-4-3-9(7-14)6-10(11)8-18(15,16)12-2-1-5-17-12/h1-6H,8H2
InChIKeyRUCMZDRKEQJWCW-UHFFFAOYSA-N
XLogP2.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
CID 43245336
4-fluoro-2-(thiophen-2-ylsulfonylmethyl)aniline
CID 43444040
N-[2-(4-cyano-2-fluoroanilino)ethyl]thiophene-2-sulfonamide
CID 133397387
2-[(5-cyano-2-fluorophenyl)methylsulfonyl]-N-methylacetamide
CID 114232259
3-(benzylsulfinylmethyl)-4-fluorobenzonitrile
CID 64690053
1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 75437668
3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
CID 170438138
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516
2-[1-[(5-cyano-2-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443313

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile (CID 64692827) is 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile is N#Cc1ccc(F)c(CS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
The InChIKey is RUCMZDRKEQJWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2S2/c13-11-4-3-9(7-14)6-10(11)8-18(15,16)12-2-1-5-17-12/h1-6H,8H2.
What are the key properties of 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile?
4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 64692827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).