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

C11H21NS2 — CID 91522422

IUPAC(5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
SMILESCCSC(SCC)[C@@H]1C=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/t9?,10-/m0/s1
InChIKeyHORDGZBNLDZTTG-AXDSSHIGSA-N
MW231.43 g/mol
LogP3.13
Rot. Bonds5

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

(5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole (PubChem CID 91522422) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name(5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
PubChem CID91522422
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name(5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole
SMILESCCSC(SCC)[C@@H]1C=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/t9?,10-/m0/s1
InChIKeyHORDGZBNLDZTTG-AXDSSHIGSA-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 (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The IUPAC name of (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole (CID 91522422) is (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The canonical SMILES for (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole is CCSC(SCC)[C@@H]1C=C(C)C(C)N1.
What is the InChIKey of (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
The InChIKey is HORDGZBNLDZTTG-AXDSSHIGSA-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/t9?,10-/m0/s1.
What are the key properties of (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole?
(5S)-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 (5S)-5-[bis(ethylsulfanyl)methyl]-2,3-dimethyl-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 91522422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).