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

C9H16N2S — CID 61419340

IUPAC3-(1,4-thiazepan-4-yl)butanenitrile
SMILESCC(CC#N)N1CCCSCC1
InChIInChI=1S/C9H16N2S/c1-9(3-4-10)11-5-2-7-12-8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyALNDDEBMVZKOOF-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds2

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

3-(1,4-thiazepan-4-yl)butanenitrile (PubChem CID 61419340) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)butanenitrile
PubChem CID61419340
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(1,4-thiazepan-4-yl)butanenitrile
SMILESCC(CC#N)N1CCCSCC1
InChIInChI=1S/C9H16N2S/c1-9(3-4-10)11-5-2-7-12-8-6-11/h9H,2-3,5-8H2,1H3
InChIKeyALNDDEBMVZKOOF-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-yl)butanenitrile?
The IUPAC name of 3-(1,4-thiazepan-4-yl)butanenitrile (CID 61419340) is 3-(1,4-thiazepan-4-yl)butanenitrile.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)butanenitrile?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)butanenitrile is CC(CC#N)N1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)butanenitrile?
The InChIKey is ALNDDEBMVZKOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(3-4-10)11-5-2-7-12-8-6-11/h9H,2-3,5-8H2,1H3.
What are the key properties of 3-(1,4-thiazepan-4-yl)butanenitrile?
3-(1,4-thiazepan-4-yl)butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-yl)butanenitrile is sourced from PubChem (CID 61419340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).