2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile

C13H16N2S — CID 107131639

IUPAC2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCC2CCSC2)cc1
InChIInChI=1S/C13H16N2S/c14-7-5-11-1-3-13(4-2-11)15-9-12-6-8-16-10-12/h1-4,12,15H,5-6,8-10H2
InChIKeyADQWKJTVTQBIQT-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile

2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile (PubChem CID 107131639) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
PubChem CID107131639
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCC2CCSC2)cc1
InChIInChI=1S/C13H16N2S/c14-7-5-11-1-3-13(4-2-11)15-9-12-6-8-16-10-12/h1-4,12,15H,5-6,8-10H2
InChIKeyADQWKJTVTQBIQT-UHFFFAOYSA-N
XLogP2.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
CID 93270558
N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107131177
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
N-(thiolan-3-ylmethyl)pyrimidin-5-amine
CID 107588267
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
2-[4-(thian-4-yl)phenyl]acetonitrile
CID 84785647
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107294910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile (CID 107131639) is 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile is N#CCc1ccc(NCC2CCSC2)cc1.
What is the InChIKey of 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile?
The InChIKey is ADQWKJTVTQBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c14-7-5-11-1-3-13(4-2-11)15-9-12-6-8-16-10-12/h1-4,12,15H,5-6,8-10H2.
What are the key properties of 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile?
2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile is sourced from PubChem (CID 107131639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).