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

C12H13ClN2O3S — CID 134374883

IUPAC3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3S/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2
InChIKeyXEQBVQBRVQCGTI-UHFFFAOYSA-N
MW300.77 g/mol
LogP0.66
Rot. Bonds3

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

3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (PubChem CID 134374883) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
PubChem CID134374883
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile
SMILESN#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3S/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2
InChIKeyXEQBVQBRVQCGTI-UHFFFAOYSA-N
XLogP0.66
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The IUPAC name of 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile (CID 134374883) is 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The canonical SMILES for 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is N#Cc1ccc(S(=O)N2CCC(O)(CO)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
The InChIKey is XEQBVQBRVQCGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2.
What are the key properties of 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile?
3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile has a molecular weight of 300.77 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 134374883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).