1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H11Cl2NOS — CID 168672023

IUPAC1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H11Cl2NOS/c12-8-2-9(13)4-10(3-8)14-5-7(6-16)1-11(14)15/h2-4,7,16H,1,5-6H2
InChIKeyUCBCNMPVBRENDQ-UHFFFAOYSA-N
MW276.19 g/mol
LogP3.28
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672023) has the molecular formula C11H11Cl2NOS and a molecular weight of 276.19 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672023
Molecular FormulaC11H11Cl2NOS
Molecular Weight276.19 g/mol
Exact Mass274.99
IUPAC Name1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H11Cl2NOS/c12-8-2-9(13)4-10(3-8)14-5-7(6-16)1-11(14)15/h2-4,7,16H,1,5-6H2
InChIKeyUCBCNMPVBRENDQ-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 53.28
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-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(6-chloro-5-methyl-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670637
1-(2-bromo-4-chloro-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670611
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
1-(5-chloro-2-methylsulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670299
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672023) is 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is UCBCNMPVBRENDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NOS/c12-8-2-9(13)4-10(3-8)14-5-7(6-16)1-11(14)15/h2-4,7,16H,1,5-6H2.
What are the key properties of 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 276.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).