1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one

C11H13NOS — CID 168672207

IUPAC1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11-6-9(8-14)7-12(11)10-4-2-1-3-5-10/h1-5,9,14H,6-8H2
InChIKeyNNRZFBWNWONBIN-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.97
Rot. Bonds2

About 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one

1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672207) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672207
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccccc1
InChIInChI=1S/C11H13NOS/c13-11-6-9(8-14)7-12(11)10-4-2-1-3-5-10/h1-5,9,14H,6-8H2
InChIKeyNNRZFBWNWONBIN-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.97
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

4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-(1,1-dioxo-1-benzothiophen-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670828
4-(hydroxymethyl)-1-(4-phenylphenyl)pyrrolidin-2-one
CID 168663566
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672207) is 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccccc1.
What is the InChIKey of 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is NNRZFBWNWONBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c13-11-6-9(8-14)7-12(11)10-4-2-1-3-5-10/h1-5,9,14H,6-8H2.
What are the key properties of 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one?
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 207.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).