2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol

C22H29NO2S — CID 165134934

IUPAC2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
SMILESC=S(C)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2
InChIInChI=1S/C22H29NO2S/c1-22(2,12-11-16-9-10-19(24)20(13-16)25-3)23-14-17-7-6-8-21(26(4)5)18(17)15-23/h6-10,13,24H,4,11-12,14-15H2,1-3,5H3
InChIKeyOOWAXDDOHWRZSS-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.82
Rot. Bonds6

About 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol

2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol (PubChem CID 165134934) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
PubChem CID165134934
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
SMILESC=S(C)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2
InChIInChI=1S/C22H29NO2S/c1-22(2,12-11-16-9-10-19(24)20(13-16)25-3)23-14-17-7-6-8-21(26(4)5)18(17)15-23/h6-10,13,24H,4,11-12,14-15H2,1-3,5H3
InChIKeyOOWAXDDOHWRZSS-UHFFFAOYSA-N
XLogP4.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol?
The IUPAC name of 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol (CID 165134934) is 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol.
What is the SMILES notation for 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol?
The canonical SMILES for 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol is C=S(C)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2.
What is the InChIKey of 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol?
The InChIKey is OOWAXDDOHWRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-22(2,12-11-16-9-10-19(24)20(13-16)25-3)23-14-17-7-6-8-21(26(4)5)18(17)15-23/h6-10,13,24H,4,11-12,14-15H2,1-3,5H3.
What are the key properties of 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol?
2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol has a molecular weight of 371.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol is sourced from PubChem (CID 165134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).