(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one

C11H21NOS — CID 56666095

IUPAC(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
SMILESCCCCCCSC[C@@H]1CCC(=O)N1
InChIInChI=1S/C11H21NOS/c1-2-3-4-5-8-14-9-10-6-7-11(13)12-10/h10H,2-9H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyVQRIYRYCOMUIJX-JTQLQIEISA-N
MW215.36 g/mol
LogP2.58
Rot. Bonds7

About (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one

(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 56666095) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
PubChem CID56666095
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one
SMILESCCCCCCSC[C@@H]1CCC(=O)N1
InChIInChI=1S/C11H21NOS/c1-2-3-4-5-8-14-9-10-6-7-11(13)12-10/h10H,2-9H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyVQRIYRYCOMUIJX-JTQLQIEISA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one (CID 56666095) is (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one is CCCCCCSC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is VQRIYRYCOMUIJX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NOS/c1-2-3-4-5-8-14-9-10-6-7-11(13)12-10/h10H,2-9H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one?
(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 215.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 56666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).