[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol

C16H23Cl2NO3S — CID 146107728

IUPAC[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CN(CCS(=O)c2cc(Cl)ccc2Cl)C[C@@]1(C)CO
InChIInChI=1S/C16H23Cl2NO3S/c1-15(10-20)8-19(9-16(15,2)11-21)5-6-23(22)14-7-12(17)3-4-13(14)18/h3-4,7,20-21H,5-6,8-11H2,1-2H3/t15-,16+,23?
InChIKeyMQFIBMJOPIJWPP-QSVWGWLCSA-N
MW380.34 g/mol
LogP2.41
Rot. Bonds6

About [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol

[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol (PubChem CID 146107728) has the molecular formula C16H23Cl2NO3S and a molecular weight of 380.34 g/mol. Its IUPAC name is [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
PubChem CID146107728
Molecular FormulaC16H23Cl2NO3S
Molecular Weight380.34 g/mol
Exact Mass379.08
IUPAC Name[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CN(CCS(=O)c2cc(Cl)ccc2Cl)C[C@@]1(C)CO
InChIInChI=1S/C16H23Cl2NO3S/c1-15(10-20)8-19(9-16(15,2)11-21)5-6-23(22)14-7-12(17)3-4-13(14)18/h3-4,7,20-21H,5-6,8-11H2,1-2H3/t15-,16+,23?
InChIKeyMQFIBMJOPIJWPP-QSVWGWLCSA-N
XLogP2.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol (CID 146107728) is [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol is C[C@]1(CO)CN(CCS(=O)c2cc(Cl)ccc2Cl)C[C@@]1(C)CO.
What is the InChIKey of [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
The InChIKey is MQFIBMJOPIJWPP-QSVWGWLCSA-N. The full InChI is InChI=1S/C16H23Cl2NO3S/c1-15(10-20)8-19(9-16(15,2)11-21)5-6-23(22)14-7-12(17)3-4-13(14)18/h3-4,7,20-21H,5-6,8-11H2,1-2H3/t15-,16+,23?.
What are the key properties of [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol?
[(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol has a molecular weight of 380.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[2-(2,5-dichlorophenyl)sulfinylethyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 146107728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).