5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole

C11H21NS2 — CID 20805131

IUPAC5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
SMILESCCSC(SCC)C1C=C(C)C(C)N1
InChIInChI=1S/C11H21NS2/c1-5-13-11(14-6-2)10-7-8(3)9(4)12-10/h7,9-12H,5-6H2,1-4H3
InChIKeyHORDGZBNLDZTTG-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.13
Rot. Bonds5

About 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole

5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole (PubChem CID 20805131) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
PubChem CID20805131
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
SMILESCCSC(SCC)C1C=C(C)C(C)N1
InChIInChI=1S/C11H21NS2/c1-5-13-11(14-6-2)10-7-8(3)9(4)12-10/h7,9-12H,5-6H2,1-4H3
InChIKeyHORDGZBNLDZTTG-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The IUPAC name of 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole (CID 20805131) is 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole is CCSC(SCC)C1C=C(C)C(C)N1.
What is the InChIKey of 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The InChIKey is HORDGZBNLDZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-5-13-11(14-6-2)10-7-8(3)9(4)12-10/h7,9-12H,5-6H2,1-4H3.
What are the key properties of 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole has a molecular weight of 231.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 20805131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).