4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile

C12H13FN2O2S — CID 116814578

IUPAC4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-12-7-10(8-14)3-4-11(12)9-15-5-1-2-6-18(15,16)17/h3-4,7H,1-2,5-6,9H2
InChIKeyFQPPGAHDCUUVGJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.62
Rot. Bonds2

About 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile

4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile (PubChem CID 116814578) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
PubChem CID116814578
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCCCS2(=O)=O)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-12-7-10(8-14)3-4-11(12)9-15-5-1-2-6-18(15,16)17/h3-4,7H,1-2,5-6,9H2
InChIKeyFQPPGAHDCUUVGJ-UHFFFAOYSA-N
XLogP1.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2813021
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4-(4-Fluorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 2767991
2-benzyl-4-methylidene-3H-thiazine 1,1-dioxide
CID 16060429
1-[(3-Fluorophenyl)methyl]-4-methylsulfonylpiperazine
CID 2258518
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
1-(Ethylsulfonyl)-4-(3-fluorobenzyl)piperazine
CID 719605
4-[(2,4-Difluorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2806246
4-[(9-Methylsulfonyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233563
4-[(7-Methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
CID 3235348
4-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]benzonitrile
CID 3235498
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CID 51359566

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile (CID 116814578) is 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN2CCCCS2(=O)=O)c(F)c1.
What is the InChIKey of 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is FQPPGAHDCUUVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-12-7-10(8-14)3-4-11(12)9-15-5-1-2-6-18(15,16)17/h3-4,7H,1-2,5-6,9H2.
What are the key properties of 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile?
4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 116814578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).