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

C8H14N2S — CID 61419660

IUPAC3-(1,4-thiazepan-4-yl)propanenitrile
SMILESN#CCCN1CCCSCC1
InChIInChI=1S/C8H14N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-2,4-8H2
InChIKeyXHMUVMTXKHBSCJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.34
Rot. Bonds2

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

3-(1,4-thiazepan-4-yl)propanenitrile (PubChem CID 61419660) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-yl)propanenitrile
PubChem CID61419660
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-(1,4-thiazepan-4-yl)propanenitrile
SMILESN#CCCN1CCCSCC1
InChIInChI=1S/C8H14N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-2,4-8H2
InChIKeyXHMUVMTXKHBSCJ-UHFFFAOYSA-N
XLogP1.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.34
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)propanenitrile?
The IUPAC name of 3-(1,4-thiazepan-4-yl)propanenitrile (CID 61419660) is 3-(1,4-thiazepan-4-yl)propanenitrile.
What is the SMILES notation for 3-(1,4-thiazepan-4-yl)propanenitrile?
The canonical SMILES for 3-(1,4-thiazepan-4-yl)propanenitrile is N#CCCN1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-yl)propanenitrile?
The InChIKey is XHMUVMTXKHBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-3-1-4-10-5-2-7-11-8-6-10/h1-2,4-8H2.
What are the key properties of 3-(1,4-thiazepan-4-yl)propanenitrile?
3-(1,4-thiazepan-4-yl)propanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.34, 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)propanenitrile is sourced from PubChem (CID 61419660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).