1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C9H17NOS2 — CID 149463010

IUPAC1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC1CSS
InChIInChI=1S/C9H17NOS2/c1-7(2)9(11)10-5-3-4-8(10)6-13-12/h7-8,12H,3-6H2,1-2H3
InChIKeyYZWJYMBIQADKCH-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.21
Rot. Bonds3

About 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 149463010) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID149463010
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC1CSS
InChIInChI=1S/C9H17NOS2/c1-7(2)9(11)10-5-3-4-8(10)6-13-12/h7-8,12H,3-6H2,1-2H3
InChIKeyYZWJYMBIQADKCH-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 149463010) is 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCC1CSS.
What is the InChIKey of 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is YZWJYMBIQADKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-7(2)9(11)10-5-3-4-8(10)6-13-12/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 219.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 149463010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).