dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane

C44H52O2S — CID 138538401

IUPACdimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane
SMILESCC1=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc2C1S(C)(C)C1C(C)=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc21
InChIInChI=1S/C44H52O2S/c1-29-25-39-35(33-21-17-31(18-22-33)27-45-43(3,4)5)13-11-15-37(39)41(29)47(9,10)42-30(2)26-40-36(14-12-16-38(40)42)34-23-19-32(20-24-34)28-46-44(6,7)8/h11-26,41-42H,27-28H2,1-10H3
InChIKeyXJVXERRQQVKSKF-UHFFFAOYSA-N
MW644.96 g/mol
LogP12.33
Rot. Bonds8

About dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane

dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane (PubChem CID 138538401) has the molecular formula C44H52O2S and a molecular weight of 644.96 g/mol. Its IUPAC name is dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane
PubChem CID138538401
Molecular FormulaC44H52O2S
Molecular Weight644.96 g/mol
Exact Mass644.37
IUPAC Namedimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane
SMILESCC1=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc2C1S(C)(C)C1C(C)=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc21
InChIInChI=1S/C44H52O2S/c1-29-25-39-35(33-21-17-31(18-22-33)27-45-43(3,4)5)13-11-15-37(39)41(29)47(9,10)42-30(2)26-40-36(14-12-16-38(40)42)34-23-19-32(20-24-34)28-46-44(6,7)8/h11-26,41-42H,27-28H2,1-10H3
InChIKeyXJVXERRQQVKSKF-UHFFFAOYSA-N
XLogP12.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.96
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane?
The IUPAC name of dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane (CID 138538401) is dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane.
What is the SMILES notation for dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane?
The canonical SMILES for dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane is CC1=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc2C1S(C)(C)C1C(C)=Cc2c(-c3ccc(COC(C)(C)C)cc3)cccc21.
What is the InChIKey of dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane?
The InChIKey is XJVXERRQQVKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O2S/c1-29-25-39-35(33-21-17-31(18-22-33)27-45-43(3,4)5)13-11-15-37(39)41(29)47(9,10)42-30(2)26-40-36(14-12-16-38(40)42)34-23-19-32(20-24-34)28-46-44(6,7)8/h11-26,41-42H,27-28H2,1-10H3.
What are the key properties of dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane?
dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane has a molecular weight of 644.96 g/mol, XLogP of 12.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-methyl-4-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-1H-inden-1-yl]-λ4-sulfane is sourced from PubChem (CID 138538401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).