3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile

C11H20N2S — CID 107268591

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile
SMILESCC(CC#N)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H20N2S/c1-10(4-6-12)13-7-5-11(2,3)14-9-8-13/h10H,4-5,7-9H2,1-3H3
InChIKeyFEJSWYQOOIYLQX-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.51
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile

3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile (PubChem CID 107268591) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile
PubChem CID107268591
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile
SMILESCC(CC#N)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H20N2S/c1-10(4-6-12)13-7-5-11(2,3)14-9-8-13/h10H,4-5,7-9H2,1-3H3
InChIKeyFEJSWYQOOIYLQX-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile (CID 107268591) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile is CC(CC#N)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile?
The InChIKey is FEJSWYQOOIYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-10(4-6-12)13-7-5-11(2,3)14-9-8-13/h10H,4-5,7-9H2,1-3H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)butanenitrile is sourced from PubChem (CID 107268591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).