4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C7H10F3NOS — CID 168670853

IUPAC4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC(F)(F)F
InChIInChI=1S/C7H10F3NOS/c8-7(9,10)4-11-2-5(3-13)1-6(11)12/h5,13H,1-4H2
InChIKeyIKNGRJQAZJNTMT-UHFFFAOYSA-N
MW213.22 g/mol
LogP1.33
Rot. Bonds2

About 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 168670853) has the molecular formula C7H10F3NOS and a molecular weight of 213.22 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID168670853
Molecular FormulaC7H10F3NOS
Molecular Weight213.22 g/mol
Exact Mass213.04
IUPAC Name4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC(F)(F)F
InChIInChI=1S/C7H10F3NOS/c8-7(9,10)4-11-2-5(3-13)1-6(11)12/h5,13H,1-4H2
InChIKeyIKNGRJQAZJNTMT-UHFFFAOYSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 51.33
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

2-Pyrrolidinone, 1-(2-mercaptoethyl)-
CID 83768
3-(Difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one
CID 67254743
3-(Difluoromethyl)-1-methylpyrrolidin-2-one
CID 67254840
1,4-Bis(fluoromethyl)pyrrolidin-2-one
CID 67255470
4-(Difluoromethyl)-1-ethylpyrrolidin-2-one
CID 67255537
1,3-Bis(fluoromethyl)pyrrolidin-2-one
CID 67256327
4-(Difluoromethyl)-1-methylpyrrolidin-2-one
CID 67256725
3-(Difluoromethyl)-1-ethylpyrrolidin-2-one
CID 67260214
4-(Difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one
CID 67519514
3-Methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 68237055
1-Methyl-3-(trifluoromethyl)pyrrolidin-2-one
CID 123215700
1-Methyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 123908473

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 168670853) is 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CC(F)(F)F.
What is the InChIKey of 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is IKNGRJQAZJNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NOS/c8-7(9,10)4-11-2-5(3-13)1-6(11)12/h5,13H,1-4H2.
What are the key properties of 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 213.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).