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

C9H16N2S — CID 61419610

IUPAC4-(1,4-thiazepan-4-yl)butanenitrile
SMILESN#CCCCN1CCCSCC1
InChIInChI=1S/C9H16N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-3,5-9H2
InChIKeyNHEWBHQOCKJQIT-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds3

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

4-(1,4-thiazepan-4-yl)butanenitrile (PubChem CID 61419610) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-yl)butanenitrile
PubChem CID61419610
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-(1,4-thiazepan-4-yl)butanenitrile
SMILESN#CCCCN1CCCSCC1
InChIInChI=1S/C9H16N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-3,5-9H2
InChIKeyNHEWBHQOCKJQIT-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7,7-Dimethyl-1,4-thiazepan-4-yl)propanenitrile
CID 107455000
3-(1,4-Thiazepan-4-yl)butanenitrile
CID 61419340
2-(1,4-Thiazepan-4-yl)acetonitrile
CID 61419609
3-(1,4-Thiazepan-4-yl)propanenitrile
CID 61419660
2-Methyl-3-(1,4-thiazepan-4-yl)propanenitrile
CID 61419823
3-(1,4-Thiazepan-4-yl)pentanenitrile
CID 61419824
5-(1,4-Thiazepan-4-yl)pentanenitrile
CID 61521045
2-(1,4-Thiazepan-4-yl)propanenitrile
CID 61693182
2-(1,4-Thiazepan-4-yl)butanenitrile
CID 61701635
2,2-Dimethyl-4-(1,4-thiazepan-4-yl)butanenitrile
CID 65251547
4-(2-Pyrrolidin-1-ylethylsulfanyl)butanenitrile
CID 82531224
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)butanenitrile
CID 107268591

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-thiazepan-4-yl)butanenitrile?
The IUPAC name of 4-(1,4-thiazepan-4-yl)butanenitrile (CID 61419610) is 4-(1,4-thiazepan-4-yl)butanenitrile.
What is the SMILES notation for 4-(1,4-thiazepan-4-yl)butanenitrile?
The canonical SMILES for 4-(1,4-thiazepan-4-yl)butanenitrile is N#CCCCN1CCCSCC1.
What is the InChIKey of 4-(1,4-thiazepan-4-yl)butanenitrile?
The InChIKey is NHEWBHQOCKJQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-3,5-9H2.
What are the key properties of 4-(1,4-thiazepan-4-yl)butanenitrile?
4-(1,4-thiazepan-4-yl)butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-yl)butanenitrile is sourced from PubChem (CID 61419610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).