3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile

C10H18N2O2S — CID 43648726

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile
SMILESCCC(CC#N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S/c1-3-9(4-6-11)12(2)10-5-7-15(13,14)8-10/h9-10H,3-5,7-8H2,1-2H3
InChIKeyCGDBWMQWLQVQPN-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.80
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile

3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile (PubChem CID 43648726) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile
PubChem CID43648726
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile
SMILESCCC(CC#N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S/c1-3-9(4-6-11)12(2)10-5-7-15(13,14)8-10/h9-10H,3-5,7-8H2,1-2H3
InChIKeyCGDBWMQWLQVQPN-UHFFFAOYSA-N
XLogP0.80
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile (CID 43648726) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile is CCC(CC#N)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile?
The InChIKey is CGDBWMQWLQVQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-9(4-6-11)12(2)10-5-7-15(13,14)8-10/h9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile?
3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile has a molecular weight of 230.33 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]pentanenitrile is sourced from PubChem (CID 43648726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).