2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile

C15H20N2OS — CID 61419077

IUPAC2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCN2CCCSCC2)cc1
InChIInChI=1S/C15H20N2OS/c16-7-6-14-2-4-15(5-3-14)18-11-9-17-8-1-12-19-13-10-17/h2-5H,1,6,8-13H2
InChIKeyKYZWVULVELGVKG-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile (PubChem CID 61419077) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
PubChem CID61419077
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCN2CCCSCC2)cc1
InChIInChI=1S/C15H20N2OS/c16-7-6-14-2-4-15(5-3-14)18-11-9-17-8-1-12-19-13-10-17/h2-5H,1,6,8-13H2
InChIKeyKYZWVULVELGVKG-UHFFFAOYSA-N
XLogP2.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
CID 60584902
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
CID 54971594
2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
CID 115688495
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 62928760
1-[2-[4-(chloromethyl)phenoxy]ethyl]azetidine;hydrochloride
CID 175600849
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile (CID 61419077) is 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCN2CCCSCC2)cc1.
What is the InChIKey of 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is KYZWVULVELGVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c16-7-6-14-2-4-15(5-3-14)18-11-9-17-8-1-12-19-13-10-17/h2-5H,1,6,8-13H2.
What are the key properties of 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 276.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 61419077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).