(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one

C9H17NOS2 — CID 22856938

IUPAC(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)N1C(=O)[C@H](CS)C[C@@H]1CS
InChIInChI=1S/C9H17NOS2/c1-6(2)10-8(5-13)3-7(4-12)9(10)11/h6-8,12-13H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyZYRWMTKFRHVGCH-JGVFFNPUSA-N
MW219.37 g/mol
LogP1.47
Rot. Bonds3

About (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one

(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 22856938) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
PubChem CID22856938
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(C)N1C(=O)[C@H](CS)C[C@@H]1CS
InChIInChI=1S/C9H17NOS2/c1-6(2)10-8(5-13)3-7(4-12)9(10)11/h6-8,12-13H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyZYRWMTKFRHVGCH-JGVFFNPUSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one (CID 22856938) is (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one is CC(C)N1C(=O)[C@H](CS)C[C@@H]1CS.
What is the InChIKey of (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZYRWMTKFRHVGCH-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-6(2)10-8(5-13)3-7(4-12)9(10)11/h6-8,12-13H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 219.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 22856938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).