2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile

C14H18N2OS — CID 114797609

IUPAC2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCC(CCO)C2)c1C#N
InChIInChI=1S/C14H18N2OS/c1-18-14-4-2-3-13(12(14)9-15)16-7-5-11(10-16)6-8-17/h2-4,11,17H,5-8,10H2,1H3
InChIKeyUYJIBVPNQUZBMJ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.49
Rot. Bonds4

About 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile (PubChem CID 114797609) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
PubChem CID114797609
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCC(CCO)C2)c1C#N
InChIInChI=1S/C14H18N2OS/c1-18-14-4-2-3-13(12(14)9-15)16-7-5-11(10-16)6-8-17/h2-4,11,17H,5-8,10H2,1H3
InChIKeyUYJIBVPNQUZBMJ-UHFFFAOYSA-N
XLogP2.49
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114797700
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114961605
2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 102957735
2-[1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]ethanol
CID 117028454
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 114798182
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-ol
CID 114798372
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 114798027
1-(2-cyano-3-methylsulfanylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 113385438
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 115883813
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile (CID 114797609) is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile is CSc1cccc(N2CCC(CCO)C2)c1C#N.
What is the InChIKey of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?
The InChIKey is UYJIBVPNQUZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-18-14-4-2-3-13(12(14)9-15)16-7-5-11(10-16)6-8-17/h2-4,11,17H,5-8,10H2,1H3.
What are the key properties of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile?
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile has a molecular weight of 262.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114797609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).