2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile

C14H18N2OS — CID 114282790

IUPAC2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCC2CCCSC2)c1
InChIInChI=1S/C14H18N2OS/c15-6-7-17-14-5-1-4-13(9-14)16-10-12-3-2-8-18-11-12/h1,4-5,9,12,16H,2-3,7-8,10-11H2
InChIKeyIHDXISGWIUDCQS-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.14
Rot. Bonds5

About 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile

2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile (PubChem CID 114282790) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile
PubChem CID114282790
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCC2CCCSC2)c1
InChIInChI=1S/C14H18N2OS/c15-6-7-17-14-5-1-4-13(9-14)16-10-12-3-2-8-18-11-12/h1,4-5,9,12,16H,2-3,7-8,10-11H2
InChIKeyIHDXISGWIUDCQS-UHFFFAOYSA-N
XLogP3.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
CID 80554089
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
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CID 107131858
N-[4-[[3-(cyanomethoxy)anilino]methyl]cyclohexyl]butane-2-sulfonamide
CID 70938968
N-[3-(cyanomethoxy)phenyl]-1-cyclohexylmethanesulfonamide
CID 61453579
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
N-[3-(cyanomethoxy)phenyl]-2-cyclohexylacetamide
CID 43369129
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
N-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051
3-butoxy-N-(cyclohexylmethyl)aniline
CID 54800630
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile (CID 114282790) is 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile is N#CCOc1cccc(NCC2CCCSC2)c1.
What is the InChIKey of 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile?
The InChIKey is IHDXISGWIUDCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c15-6-7-17-14-5-1-4-13(9-14)16-10-12-3-2-8-18-11-12/h1,4-5,9,12,16H,2-3,7-8,10-11H2.
What are the key properties of 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile?
2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile has a molecular weight of 262.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-3-ylmethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 114282790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).