2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol

C21H31NOS — CID 23046273

IUPAC2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol
SMILESCCSc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1
InChIInChI=1S/C21H31NOS/c1-8-24-18-12-15(13-22-18)9-14-10-16(20(2,3)4)19(23)17(11-14)21(5,6)7/h10-13,22-23H,8-9H2,1-7H3
InChIKeyANPGJDLWWOQVGE-UHFFFAOYSA-N
MW345.55 g/mol
LogP6.02
Rot. Bonds4

About 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol

2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol (PubChem CID 23046273) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol
PubChem CID23046273
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Name2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol
SMILESCCSc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1
InChIInChI=1S/C21H31NOS/c1-8-24-18-12-15(13-22-18)9-14-10-16(20(2,3)4)19(23)17(11-14)21(5,6)7/h10-13,22-23H,8-9H2,1-7H3
InChIKeyANPGJDLWWOQVGE-UHFFFAOYSA-N
XLogP6.02
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol (CID 23046273) is 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol is CCSc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c[nH]1.
What is the InChIKey of 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol?
The InChIKey is ANPGJDLWWOQVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c1-8-24-18-12-15(13-22-18)9-14-10-16(20(2,3)4)19(23)17(11-14)21(5,6)7/h10-13,22-23H,8-9H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol?
2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol has a molecular weight of 345.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(5-ethylsulfanyl-1H-pyrrol-3-yl)methyl]phenol is sourced from PubChem (CID 23046273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).