2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone

C17H18ClNOS — CID 86877651

IUPAC2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2cccc3cccc(Cl)c23)C1
InChIInChI=1S/C17H18ClNOS/c1-12-8-9-19(10-12)16(20)11-21-15-7-3-5-13-4-2-6-14(18)17(13)15/h2-7,12H,8-11H2,1H3
InChIKeyRRBXNCBHNDLZAK-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.45
Rot. Bonds3

About 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone

2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone (PubChem CID 86877651) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone
PubChem CID86877651
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2cccc3cccc(Cl)c23)C1
InChIInChI=1S/C17H18ClNOS/c1-12-8-9-19(10-12)16(20)11-21-15-7-3-5-13-4-2-6-14(18)17(13)15/h2-7,12H,8-11H2,1H3
InChIKeyRRBXNCBHNDLZAK-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561971
1-(3-aminopiperidin-1-yl)-2-(8-chloronaphthalen-1-yl)sulfanylethanone
CID 119377684
N-[1-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46443244
N-[1-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]piperidin-4-yl]benzamide
CID 33308748
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7702097
2-(8-chloronaphthalen-1-yl)sulfanyl-N,N-dimethylacetamide
CID 78784198
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
2-(8-chloronaphthalen-1-yl)sulfanyl-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441556
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
[2-(cyclopropylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 3508705
2-(2-chlorophenyl)sulfanyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544896

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone (CID 86877651) is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone is CC1CCN(C(=O)CSc2cccc3cccc(Cl)c23)C1.
What is the InChIKey of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is RRBXNCBHNDLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-12-8-9-19(10-12)16(20)11-21-15-7-3-5-13-4-2-6-14(18)17(13)15/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone?
2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 319.86 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 86877651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).