4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile

C12H15N3O2S — CID 117015258

IUPAC4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNCCCS2(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c13-10-11-2-4-12(5-3-11)15-8-7-14-6-1-9-18(15,16)17/h2-5,14H,1,6-9H2
InChIKeyJQVUYXDFPTZQSD-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.69
Rot. Bonds1

About 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile

4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile (PubChem CID 117015258) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
PubChem CID117015258
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNCCCS2(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c13-10-11-2-4-12(5-3-11)15-8-7-14-6-1-9-18(15,16)17/h2-5,14H,1,6-9H2
InChIKeyJQVUYXDFPTZQSD-UHFFFAOYSA-N
XLogP0.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107796158
N-(4-cyanophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18289205
4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline;hydrochloride
CID 171150549
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]formamide
CID 168653690
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 166380566
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-3-carboxamide
CID 119276641
4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
CID 15940810
4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
CID 117015060
4-(3-piperazin-1-ylpyrazol-1-yl)benzonitrile
CID 129139549
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile?
The IUPAC name of 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile (CID 117015258) is 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile?
The canonical SMILES for 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile is N#Cc1ccc(N2CCNCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile?
The InChIKey is JQVUYXDFPTZQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-10-11-2-4-12(5-3-11)15-8-7-14-6-1-9-18(15,16)17/h2-5,14H,1,6-9H2.
What are the key properties of 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile?
4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile is sourced from PubChem (CID 117015258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).