2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

C16H22ClNO2S — CID 62469335

IUPAC2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CCCO
InChIInChI=1S/C16H22ClNO2S/c1-12(21-15-8-6-13(17)7-9-15)16(20)18-10-2-4-14(18)5-3-11-19/h6-9,12,14,19H,2-5,10-11H2,1H3
InChIKeyRUQBQRWDDKQMMC-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.58
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 62469335) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
PubChem CID62469335
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CCCO
InChIInChI=1S/C16H22ClNO2S/c1-12(21-15-8-6-13(17)7-9-15)16(20)18-10-2-4-14(18)5-3-11-19/h6-9,12,14,19H,2-5,10-11H2,1H3
InChIKeyRUQBQRWDDKQMMC-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 66262701
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
CID 119634507
2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119648697
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
5-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 104684988
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
3-amino-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 80551170
2-(2-fluorophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468076
N-[4-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119468177
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 110918942

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (CID 62469335) is 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CCCO.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RUQBQRWDDKQMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-12(21-15-8-6-13(17)7-9-15)16(20)18-10-2-4-14(18)5-3-11-19/h6-9,12,14,19H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 327.88 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 62469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).