2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile

C12H14N2S — CID 93270558

IUPAC2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(N[C@@H]2CCSC2)cc1
InChIInChI=1S/C12H14N2S/c13-7-5-10-1-3-11(4-2-10)14-12-6-8-15-9-12/h1-4,12,14H,5-6,8-9H2/t12-/m1/s1
InChIKeyOLSZBQFITBKOKK-GFCCVEGCSA-N
MW218.32 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile

2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile (PubChem CID 93270558) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
PubChem CID93270558
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
SMILESN#CCc1ccc(N[C@@H]2CCSC2)cc1
InChIInChI=1S/C12H14N2S/c13-7-5-10-1-3-11(4-2-10)14-12-6-8-15-9-12/h1-4,12,14H,5-6,8-9H2/t12-/m1/s1
InChIKeyOLSZBQFITBKOKK-GFCCVEGCSA-N
XLogP2.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(thiolan-3-ylmethylamino)phenyl]acetonitrile
CID 107131639
2-[4-[(3-methylcyclobutyl)amino]phenyl]acetonitrile
CID 104862583
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848
2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
CID 104872170
4-(cyanomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 115671934
2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
CID 43722185
2-[4-(thian-4-yl)phenyl]acetonitrile
CID 84785647
2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile
CID 65084249
N-(4-phenoxyphenyl)thiolan-3-amine
CID 43192007
2-[4-[[3-(4-methylphenyl)cyclobutyl]amino]phenyl]acetonitrile
CID 43722321
N-[4-(2,2,2-trifluoroethoxy)phenyl]thiolan-3-amine
CID 43686705
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile (CID 93270558) is 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile is N#CCc1ccc(N[C@@H]2CCSC2)cc1.
What is the InChIKey of 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile?
The InChIKey is OLSZBQFITBKOKK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2S/c13-7-5-10-1-3-11(4-2-10)14-12-6-8-15-9-12/h1-4,12,14H,5-6,8-9H2/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile?
2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 93270558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).