2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile

C9H16N2S — CID 61419823

IUPAC2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile
SMILESCC(C#N)CN1CCCSCC1
InChIInChI=1S/C9H16N2S/c1-9(7-10)8-11-3-2-5-12-6-4-11/h9H,2-6,8H2,1H3
InChIKeySGIKOBSDMGYSTR-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.58
Rot. Bonds2

About 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile

2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile (PubChem CID 61419823) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile
PubChem CID61419823
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile
SMILESCC(C#N)CN1CCCSCC1
InChIInChI=1S/C9H16N2S/c1-9(7-10)8-11-3-2-5-12-6-4-11/h9H,2-6,8H2,1H3
InChIKeySGIKOBSDMGYSTR-UHFFFAOYSA-N
XLogP1.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile (CID 61419823) is 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile is CC(C#N)CN1CCCSCC1.
What is the InChIKey of 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile?
The InChIKey is SGIKOBSDMGYSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(7-10)8-11-3-2-5-12-6-4-11/h9H,2-6,8H2,1H3.
What are the key properties of 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile?
2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,4-thiazepan-4-yl)propanenitrile is sourced from PubChem (CID 61419823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).