3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile

C11H20N2S — CID 130805125

IUPAC3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCSCCC1C
InChIInChI=1S/C11H20N2S/c1-3-11(4-6-12)13-7-9-14-8-5-10(13)2/h10-11H,3-5,7-9H2,1-2H3
InChIKeyZNLKGQBGMKNKAA-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.51
Rot. Bonds3

About 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile

3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile (PubChem CID 130805125) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile.

Molecular Properties

Compound Name3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile
PubChem CID130805125
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile
SMILESCCC(CC#N)N1CCSCCC1C
InChIInChI=1S/C11H20N2S/c1-3-11(4-6-12)13-7-9-14-8-5-10(13)2/h10-11H,3-5,7-9H2,1-2H3
InChIKeyZNLKGQBGMKNKAA-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile?
The IUPAC name of 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile (CID 130805125) is 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile.
What is the SMILES notation for 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile?
The canonical SMILES for 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile is CCC(CC#N)N1CCSCCC1C.
What is the InChIKey of 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile?
The InChIKey is ZNLKGQBGMKNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-3-11(4-6-12)13-7-9-14-8-5-10(13)2/h10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile?
3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,4-thiazepan-4-yl)pentanenitrile is sourced from PubChem (CID 130805125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).