2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine

C11H15ClN2OS — CID 97163622

IUPAC2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine
SMILESO=[S@](Cc1ccc(Cl)nc1)C[C@@H]1CCNC1
InChIInChI=1S/C11H15ClN2OS/c12-11-2-1-9(6-14-11)7-16(15)8-10-3-4-13-5-10/h1-2,6,10,13H,3-5,7-8H2/t10-,16-/m1/s1
InChIKeyCVJPFMUIOLIRAS-QLJPJBMISA-N
MW258.77 g/mol
LogP1.59
Rot. Bonds4

About 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine

2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine (PubChem CID 97163622) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine
PubChem CID97163622
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine
SMILESO=[S@](Cc1ccc(Cl)nc1)C[C@@H]1CCNC1
InChIInChI=1S/C11H15ClN2OS/c12-11-2-1-9(6-14-11)7-16(15)8-10-3-4-13-5-10/h1-2,6,10,13H,3-5,7-8H2/t10-,16-/m1/s1
InChIKeyCVJPFMUIOLIRAS-QLJPJBMISA-N
XLogP1.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[(S)-[(3S)-pyrrolidin-3-yl]sulfinyl]methyl]pyridine
CID 97163603
2-chloro-5-[[(R)-[(3S)-pyrrolidin-3-yl]sulfinyl]methyl]pyridine;hydrochloride
CID 170987713
2-chloro-5-[[(R)-[(3R)-piperidin-3-yl]sulfinyl]methyl]pyridine
CID 97163604
2-[[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine
CID 97166419
2-chloro-5-[[(R)-[(3R)-piperidin-3-yl]methylsulfinyl]methyl]-1,3-thiazole
CID 97163906
4-[[(R)-[(3R)-piperidin-3-yl]methylsulfinyl]methyl]pyridine
CID 97166366
4-(piperidin-3-ylmethylsulfinylmethyl)pyridine
CID 71646160
4-[[(R)-piperidin-4-ylmethylsulfinyl]methyl]pyridine
CID 97166460
N-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-piperidin-3-yl]methanamine
CID 97163567
N-[(6-chloro-3-pyridinyl)methyl]-1-[(3R)-piperidin-3-yl]methanamine
CID 97163566
2-chloro-5-(piperidin-4-ylsulfonylmethyl)pyridine
CID 71639933
4-chloro-6-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]pyrimidine
CID 97164027

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine (CID 97163622) is 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine is O=[S@](Cc1ccc(Cl)nc1)C[C@@H]1CCNC1.
What is the InChIKey of 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine?
The InChIKey is CVJPFMUIOLIRAS-QLJPJBMISA-N. The full InChI is InChI=1S/C11H15ClN2OS/c12-11-2-1-9(6-14-11)7-16(15)8-10-3-4-13-5-10/h1-2,6,10,13H,3-5,7-8H2/t10-,16-/m1/s1.
What are the key properties of 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine?
2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine has a molecular weight of 258.77 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(S)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]methyl]pyridine is sourced from PubChem (CID 97163622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).