3,5-bis(sulfanylmethyl)pyrrolidin-2-one

C6H11NOS2 — CID 19378106

IUPAC3,5-bis(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1NC(CS)CC1CS
InChIInChI=1S/C6H11NOS2/c8-6-4(2-9)1-5(3-10)7-6/h4-5,9-10H,1-3H2,(H,7,8)
InChIKeyPRNVSOBQUQVKPT-UHFFFAOYSA-N
MW177.29 g/mol
LogP0.35
Rot. Bonds2

About 3,5-bis(sulfanylmethyl)pyrrolidin-2-one

3,5-bis(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 19378106) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,5-bis(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,5-bis(sulfanylmethyl)pyrrolidin-2-one
PubChem CID19378106
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC Name3,5-bis(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1NC(CS)CC1CS
InChIInChI=1S/C6H11NOS2/c8-6-4(2-9)1-5(3-10)7-6/h4-5,9-10H,1-3H2,(H,7,8)
InChIKeyPRNVSOBQUQVKPT-UHFFFAOYSA-N
XLogP0.35
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3-ethyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 51401118
3-(fluoromethyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 166972552
(5R)-5-(sulfanylmethyl)pyrrolidin-2-one
CID 59949416
(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 174179474
5-(bromomethyl)-3-chloropyrrolidin-2-one
CID 141329357
(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid
CID 10519819
(3R,7S,10R,14S)-7,14-dibenzyl-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 167097692
(3S)-3-(cyclopropylmethyl)pyrrolidin-2-one
CID 129360656
3-(iodomethyl)pyrrolidin-2-one
CID 90057877
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
3-aminopyrrolidin-2-one
CID 158709416
3-sulfanylpyrrolidin-2-one
CID 19797264

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 3,5-bis(sulfanylmethyl)pyrrolidin-2-one (CID 19378106) is 3,5-bis(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3,5-bis(sulfanylmethyl)pyrrolidin-2-one is O=C1NC(CS)CC1CS.
What is the InChIKey of 3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is PRNVSOBQUQVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS2/c8-6-4(2-9)1-5(3-10)7-6/h4-5,9-10H,1-3H2,(H,7,8).
What are the key properties of 3,5-bis(sulfanylmethyl)pyrrolidin-2-one?
3,5-bis(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 177.29 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 19378106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).