4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole

C15H27NS — CID 58263655

IUPAC4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
SMILESCC(C)(C)CSCCC1=NCC=C1C(C)(C)C
InChIInChI=1S/C15H27NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7H,8-11H2,1-6H3
InChIKeyPVRVYPISRIKNPF-UHFFFAOYSA-N
MW253.45 g/mol
LogP4.58
Rot. Bonds4

About 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole

4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole (PubChem CID 58263655) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
PubChem CID58263655
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole
SMILESCC(C)(C)CSCCC1=NCC=C1C(C)(C)C
InChIInChI=1S/C15H27NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7H,8-11H2,1-6H3
InChIKeyPVRVYPISRIKNPF-UHFFFAOYSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-Ditert-butyl-2,3-dihydro-1,4-thiazepine
CID 20761824
4-tert-butyl-5-(2,2-dimethylpropylsulfanyl)-2H-pyrrole
CID 58263430
4-tert-butyl-5-[(Z)-2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
CID 58263805
4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethenyl]-2H-pyrrole
CID 76749636

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole?
The IUPAC name of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole (CID 58263655) is 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole is CC(C)(C)CSCCC1=NCC=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole?
The InChIKey is PVRVYPISRIKNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-14(2,3)11-17-10-8-13-12(7-9-16-13)15(4,5)6/h7H,8-11H2,1-6H3.
What are the key properties of 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole?
4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole has a molecular weight of 253.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[2-(2,2-dimethylpropylsulfanyl)ethyl]-2H-pyrrole is sourced from PubChem (CID 58263655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).