2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C16H16ClNO2S — CID 111561971

IUPAC2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1cccc2cccc(Cl)c12)N1CC[C@@H](O)C1
InChIInChI=1S/C16H16ClNO2S/c17-13-5-1-3-11-4-2-6-14(16(11)13)21-10-15(20)18-8-7-12(19)9-18/h1-6,12,19H,7-10H2/t12-/m1/s1
InChIKeyNZYRFXIVMHFSFG-GFCCVEGCSA-N
MW321.83 g/mol
LogP3.18
Rot. Bonds3

About 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 111561971) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID111561971
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1cccc2cccc(Cl)c12)N1CC[C@@H](O)C1
InChIInChI=1S/C16H16ClNO2S/c17-13-5-1-3-11-4-2-6-14(16(11)13)21-10-15(20)18-8-7-12(19)9-18/h1-6,12,19H,7-10H2/t12-/m1/s1
InChIKeyNZYRFXIVMHFSFG-GFCCVEGCSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-1-(3-methylpyrrolidin-1-yl)ethanone
CID 86877651
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-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-(8-chloronaphthalen-1-yl)sulfanyl-N,N-dimethylacetamide
CID 78784198
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7702097
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 111561971) is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is O=C(CSc1cccc2cccc(Cl)c12)N1CC[C@@H](O)C1.
What is the InChIKey of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is NZYRFXIVMHFSFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-13-5-1-3-11-4-2-6-14(16(11)13)21-10-15(20)18-8-7-12(19)9-18/h1-6,12,19H,7-10H2/t12-/m1/s1.
What are the key properties of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 321.83 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 111561971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).