2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile

C15H18N2O2S — CID 102785505

IUPAC2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
SMILESCC1CCN(C(=O)c2ccccc2SCC#N)C1CO
InChIInChI=1S/C15H18N2O2S/c1-11-6-8-17(13(11)10-18)15(19)12-4-2-3-5-14(12)20-9-7-16/h2-5,11,13,18H,6,8-10H2,1H3
InChIKeyHIKDJASKZGWVNU-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.15
Rot. Bonds4

About 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile

2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile (PubChem CID 102785505) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
PubChem CID102785505
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
SMILESCC1CCN(C(=O)c2ccccc2SCC#N)C1CO
InChIInChI=1S/C15H18N2O2S/c1-11-6-8-17(13(11)10-18)15(19)12-4-2-3-5-14(12)20-9-7-16/h2-5,11,13,18H,6,8-10H2,1H3
InChIKeyHIKDJASKZGWVNU-UHFFFAOYSA-N
XLogP2.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile
CID 66260578
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2R,4R)-1-[2-(cyanomethylsulfanyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000639
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 102738025
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 102738272
2-[2-(3,5-dioxopiperazine-1-carbonyl)phenyl]sulfanylacetonitrile
CID 66085548
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 102738494
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 102789296
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile (CID 102785505) is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile is CC1CCN(C(=O)c2ccccc2SCC#N)C1CO.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
The InChIKey is HIKDJASKZGWVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-6-8-17(13(11)10-18)15(19)12-4-2-3-5-14(12)20-9-7-16/h2-5,11,13,18H,6,8-10H2,1H3.
What are the key properties of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile?
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile has a molecular weight of 290.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfanylacetonitrile is sourced from PubChem (CID 102785505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).