2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile

C9H16N2O2S — CID 105352567

IUPAC2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile
SMILESCCC(C#N)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-9(8-10)11-4-3-6-14(12,13)7-5-11/h9H,2-7H2,1H3
InChIKeyDCSMIZQYRGMHKG-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile

2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile (PubChem CID 105352567) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile
PubChem CID105352567
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile
SMILESCCC(C#N)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-9(8-10)11-4-3-6-14(12,13)7-5-11/h9H,2-7H2,1H3
InChIKeyDCSMIZQYRGMHKG-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 68071505
7-Methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 130652128
6-Methyl-4-propan-2-yl-1,4-thiazepane 1,1-dioxide
CID 130675956
3-[(1,1-Dioxothiolan-3-yl)-methylamino]propanenitrile
CID 43410416
4-[(1,1-Dioxothiolan-3-yl)-methylamino]butanenitrile
CID 43410648
3-[(1,1-Dioxothiolan-3-yl)-methylamino]pentanenitrile
CID 43648726
3-[2-Ethylsulfonylethyl(methyl)amino]propanenitrile
CID 43807787
3-[Cyclopropyl(3-methylsulfonylpropyl)amino]propanenitrile
CID 55219765
2-[(1,1-Dioxothiolan-3-yl)-methylamino]propanenitrile
CID 60652850
3-[(1,1-Dioxothiolan-3-yl)-methylamino]butanenitrile
CID 60914671
3-(1,4-Thiazepan-4-yl)butanenitrile
CID 61419340
3-[Ethyl(2-ethylsulfonylethyl)amino]propanenitrile
CID 61578651

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile (CID 105352567) is 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile is CCC(C#N)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile?
The InChIKey is DCSMIZQYRGMHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-9(8-10)11-4-3-6-14(12,13)7-5-11/h9H,2-7H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile?
2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazepan-4-yl)butanenitrile is sourced from PubChem (CID 105352567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).