1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one

C8H15NOS2 — CID 134297864

IUPAC1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one
SMILESCSC1(SC)C(=O)N(C)CC1C
InChIInChI=1S/C8H15NOS2/c1-6-5-9(2)7(10)8(6,11-3)12-4/h6H,5H2,1-4H3
InChIKeyCBBBXJSYBUGZQM-UHFFFAOYSA-N
MW205.35 g/mol
LogP1.52
Rot. Bonds2

About 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one

1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one (PubChem CID 134297864) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one
PubChem CID134297864
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one
SMILESCSC1(SC)C(=O)N(C)CC1C
InChIInChI=1S/C8H15NOS2/c1-6-5-9(2)7(10)8(6,11-3)12-4/h6H,5H2,1-4H3
InChIKeyCBBBXJSYBUGZQM-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethyl-3-methylsulfanylpyrrolidin-2-one
CID 14417021
1-[2-[[2-(Butylthio)ethyl]thio]ethyl]-2-pyrrolidinone
CID 129809761
1-Methyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one
CID 326675
2-Methyl-3-methylsulfanyl-1-pyrrolidin-5-id-1-ylpropan-1-one;nobelium
CID 20659752
3-Methyl-1-(2-methylsulfanylethyl)pyrrolidine-2,5-dione
CID 57579356
1-(3-Methylsulfanylpropyl)pyrrolidin-2-one
CID 57579361
1-Methyl-3-methylsulfanylpyrrolidin-2-one
CID 58841838
3-Methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
CID 59315680
1-Ethyl-4-ethylsulfanylpyrrolidin-2-one
CID 60023410
1-Ethyl-4-methylsulfanylpyrrolidin-2-one
CID 60023411
3-(2-Methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one
CID 67806107
1-Propan-2-yl-3-(propan-2-ylsulfanylmethyl)pyrrolidin-2-one
CID 67806974

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one (CID 134297864) is 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one is CSC1(SC)C(=O)N(C)CC1C.
What is the InChIKey of 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The InChIKey is CBBBXJSYBUGZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-6-5-9(2)7(10)8(6,11-3)12-4/h6H,5H2,1-4H3.
What are the key properties of 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one?
1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one has a molecular weight of 205.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3,3-bis(methylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 134297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).