2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile

C14H16N2O2S — CID 66260578

IUPAC2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccccc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H16N2O2S/c15-7-9-19-13-6-2-1-5-12(13)14(18)16-8-3-4-11(16)10-17/h1-2,5-6,11,17H,3-4,8-10H2/t11-/m0/s1
InChIKeyPMQYVECJRXUYEE-NSHDSACASA-N
MW276.36 g/mol
LogP1.90
Rot. Bonds4

About 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile

2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile (PubChem CID 66260578) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
PubChem CID66260578
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
SMILESN#CCSc1ccccc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H16N2O2S/c15-7-9-19-13-6-2-1-5-12(13)14(18)16-8-3-4-11(16)10-17/h1-2,5-6,11,17H,3-4,8-10H2/t11-/m0/s1
InChIKeyPMQYVECJRXUYEE-NSHDSACASA-N
XLogP1.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 102785505
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
3-[3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]propanenitrile
CID 146567738
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
[(2S)-2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-(2-propylsulfanylphenyl)methanone
CID 100934790
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
3-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 66262185
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile (CID 66260578) is 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile is N#CCSc1ccccc1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The InChIKey is PMQYVECJRXUYEE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-7-9-19-13-6-2-1-5-12(13)14(18)16-8-3-4-11(16)10-17/h1-2,5-6,11,17H,3-4,8-10H2/t11-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile is sourced from PubChem (CID 66260578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).