3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C14H18ClNO2S — CID 103730599

IUPAC3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCSc2ccccc2Cl)C1
InChIInChI=1S/C14H18ClNO2S/c1-14(18)7-8-16(10-14)13(17)6-9-19-12-5-3-2-4-11(12)15/h2-5,18H,6-10H2,1H3
InChIKeyNYGZMJIVFYBJAP-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.81
Rot. Bonds4

About 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 103730599) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID103730599
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCSc2ccccc2Cl)C1
InChIInChI=1S/C14H18ClNO2S/c1-14(18)7-8-16(10-14)13(17)6-9-19-12-5-3-2-4-11(12)15/h2-5,18H,6-10H2,1H3
InChIKeyNYGZMJIVFYBJAP-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 115875074
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
3-(2-chlorophenyl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 78777482
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
2-[4-[3-(2-chlorophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014539
1-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 103726896
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727076
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103726885
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 103730599) is 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC1(O)CCN(C(=O)CCSc2ccccc2Cl)C1.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is NYGZMJIVFYBJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-14(18)7-8-16(10-14)13(17)6-9-19-12-5-3-2-4-11(12)15/h2-5,18H,6-10H2,1H3.
What are the key properties of 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 299.82 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103730599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).