5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine

C15H22ClF2NOS — CID 130286264

IUPAC5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine
SMILESC[C@H](CCS(=O)C(C)(C)C)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C15H22ClF2NOS/c1-10(6-7-21(20)14(2,3)4)11-8-12(16)13(19-9-11)15(5,17)18/h8-10H,6-7H2,1-5H3/t10-,21?/m1/s1
InChIKeyBHEUYPHDABEDDS-KXPFFURISA-N
MW337.86 g/mol
LogP4.89
Rot. Bonds5

About 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine

5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine (PubChem CID 130286264) has the molecular formula C15H22ClF2NOS and a molecular weight of 337.86 g/mol. Its IUPAC name is 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine.

Molecular Properties

Compound Name5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine
PubChem CID130286264
Molecular FormulaC15H22ClF2NOS
Molecular Weight337.86 g/mol
Exact Mass337.11
IUPAC Name5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine
SMILESC[C@H](CCS(=O)C(C)(C)C)c1cnc(C(C)(F)F)c(Cl)c1
InChIInChI=1S/C15H22ClF2NOS/c1-10(6-7-21(20)14(2,3)4)11-8-12(16)13(19-9-11)15(5,17)18/h8-10H,6-7H2,1-5H3/t10-,21?/m1/s1
InChIKeyBHEUYPHDABEDDS-KXPFFURISA-N
XLogP4.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine?
The IUPAC name of 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine (CID 130286264) is 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine.
What is the SMILES notation for 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine?
The canonical SMILES for 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine is C[C@H](CCS(=O)C(C)(C)C)c1cnc(C(C)(F)F)c(Cl)c1.
What is the InChIKey of 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine?
The InChIKey is BHEUYPHDABEDDS-KXPFFURISA-N. The full InChI is InChI=1S/C15H22ClF2NOS/c1-10(6-7-21(20)14(2,3)4)11-8-12(16)13(19-9-11)15(5,17)18/h8-10H,6-7H2,1-5H3/t10-,21?/m1/s1.
What are the key properties of 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine?
5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine has a molecular weight of 337.86 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-tert-butylsulfinylbutan-2-yl]-3-chloro-2-(1,1-difluoroethyl)pyridine is sourced from PubChem (CID 130286264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).