3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

C12H13ClN2O2S — CID 134374900

IUPAC3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c13-11-5-9(6-14)1-2-12(11)18(17)15-4-3-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8H2
InChIKeyQYIPXGAAYYTZKP-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.55
Rot. Bonds3

About 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile

3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (PubChem CID 134374900) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
PubChem CID134374900
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c13-11-5-9(6-14)1-2-12(11)18(17)15-4-3-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8H2
InChIKeyQYIPXGAAYYTZKP-UHFFFAOYSA-N
XLogP1.55
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The IUPAC name of 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (CID 134374900) is 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The canonical SMILES for 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is N#Cc1ccc(S(=O)N2CCC(CO)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The InChIKey is QYIPXGAAYYTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-11-5-9(6-14)1-2-12(11)18(17)15-4-3-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8H2.
What are the key properties of 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile has a molecular weight of 284.77 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 134374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).