1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C15H14BrNOS — CID 168672101

IUPAC1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H14BrNOS/c16-13-3-1-12-7-14(4-2-11(12)6-13)17-8-10(9-19)5-15(17)18/h1-4,6-7,10,19H,5,8-9H2
InChIKeyUYBPXWCCDOZMKX-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.88
Rot. Bonds2

About 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672101) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672101
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H14BrNOS/c16-13-3-1-12-7-14(4-2-11(12)6-13)17-8-10(9-19)5-15(17)18/h1-4,6-7,10,19H,5,8-9H2
InChIKeyUYBPXWCCDOZMKX-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670752
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672101) is 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is UYBPXWCCDOZMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c16-13-3-1-12-7-14(4-2-11(12)6-13)17-8-10(9-19)5-15(17)18/h1-4,6-7,10,19H,5,8-9H2.
What are the key properties of 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 336.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).