(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone

C21H29NO3S — CID 23046443

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
SMILESCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1S(C)=O
InChIInChI=1S/C21H29NO3S/c1-20(2,3)15-9-13(10-16(19(15)24)21(4,5)6)18(23)14-11-17(26(8)25)22(7)12-14/h9-12,24H,1-8H3
InChIKeyMBAKJVJPAFFAMN-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.29
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone (PubChem CID 23046443) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
PubChem CID23046443
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
SMILESCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1S(C)=O
InChIInChI=1S/C21H29NO3S/c1-20(2,3)15-9-13(10-16(19(15)24)21(4,5)6)18(23)14-11-17(26(8)25)22(7)12-14/h9-12,24H,1-8H3
InChIKeyMBAKJVJPAFFAMN-UHFFFAOYSA-N
XLogP4.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone (CID 23046443) is (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone is Cn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1S(C)=O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone?
The InChIKey is MBAKJVJPAFFAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-20(2,3)15-9-13(10-16(19(15)24)21(4,5)6)18(23)14-11-17(26(8)25)22(7)12-14/h9-12,24H,1-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone has a molecular weight of 375.53 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone is sourced from PubChem (CID 23046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).