3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol

C15H28N2O2S — CID 90855438

IUPAC3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol
SMILESCCSc1cc(O)n(CCCCNC(C)(C)CC)c1O
InChIInChI=1S/C15H28N2O2S/c1-5-15(3,4)16-9-7-8-10-17-13(18)11-12(14(17)19)20-6-2/h11,16,18-19H,5-10H2,1-4H3
InChIKeyOZIVNOHYJAROPD-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.57
Rot. Bonds9

About 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol

3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol (PubChem CID 90855438) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol
PubChem CID90855438
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol
SMILESCCSc1cc(O)n(CCCCNC(C)(C)CC)c1O
InChIInChI=1S/C15H28N2O2S/c1-5-15(3,4)16-9-7-8-10-17-13(18)11-12(14(17)19)20-6-2/h11,16,18-19H,5-10H2,1-4H3
InChIKeyOZIVNOHYJAROPD-UHFFFAOYSA-N
XLogP3.57
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol?
The IUPAC name of 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol (CID 90855438) is 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol?
The canonical SMILES for 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol is CCSc1cc(O)n(CCCCNC(C)(C)CC)c1O.
What is the InChIKey of 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol?
The InChIKey is OZIVNOHYJAROPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-5-15(3,4)16-9-7-8-10-17-13(18)11-12(14(17)19)20-6-2/h11,16,18-19H,5-10H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol?
3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol has a molecular weight of 300.47 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol is sourced from PubChem (CID 90855438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).