2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

C14H17Cl2NO2S — CID 102785345

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1CO
InChIInChI=1S/C14H17Cl2NO2S/c1-9-4-5-17(12(9)7-18)14(19)8-20-13-6-10(15)2-3-11(13)16/h2-3,6,9,12,18H,4-5,7-8H2,1H3
InChIKeySKDCDDLVXDPDRE-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.31
Rot. Bonds4

About 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 102785345) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
PubChem CID102785345
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
SMILESCC1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1CO
InChIInChI=1S/C14H17Cl2NO2S/c1-9-4-5-17(12(9)7-18)14(19)8-20-13-6-10(15)2-3-11(13)16/h2-3,6,9,12,18H,4-5,7-8H2,1H3
InChIKeySKDCDDLVXDPDRE-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone (CID 102785345) is 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is CC1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1CO.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is SKDCDDLVXDPDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c1-9-4-5-17(12(9)7-18)14(19)8-20-13-6-10(15)2-3-11(13)16/h2-3,6,9,12,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 334.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102785345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).