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

C11H20N2S — CID 65251547

IUPAC2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile
SMILESCC(C)(C#N)CCN1CCCSCC1
InChIInChI=1S/C11H20N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-9H2,1-2H3
InChIKeyKVKUANPSWGEZMR-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.37
Rot. Bonds3

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

2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile (PubChem CID 65251547) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile
PubChem CID65251547
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile
SMILESCC(C)(C#N)CCN1CCCSCC1
InChIInChI=1S/C11H20N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-9H2,1-2H3
InChIKeyKVKUANPSWGEZMR-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile (CID 65251547) is 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile is CC(C)(C#N)CCN1CCCSCC1.
What is the InChIKey of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile?
The InChIKey is KVKUANPSWGEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile?
2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile is sourced from PubChem (CID 65251547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).