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

C38H40O2S — CID 138538395

IUPACbis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
SMILESCOCc1ccc(-c2cccc3c2C=C(C)C3S(C)(C)C2C(C)=Cc3c(-c4ccc(COC)cc4)cccc32)cc1
InChIInChI=1S/C38H40O2S/c1-25-21-35-31(29-17-13-27(14-18-29)23-39-3)9-7-11-33(35)37(25)41(5,6)38-26(2)22-36-32(10-8-12-34(36)38)30-19-15-28(16-20-30)24-40-4/h7-22,37-38H,23-24H2,1-6H3
InChIKeyUBAMLSWJJWTEQR-UHFFFAOYSA-N
MW560.80 g/mol
LogP9.99
Rot. Bonds8

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

bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane (PubChem CID 138538395) has the molecular formula C38H40O2S and a molecular weight of 560.80 g/mol. Its IUPAC name is bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namebis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
PubChem CID138538395
Molecular FormulaC38H40O2S
Molecular Weight560.80 g/mol
Exact Mass560.27
IUPAC Namebis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
SMILESCOCc1ccc(-c2cccc3c2C=C(C)C3S(C)(C)C2C(C)=Cc3c(-c4ccc(COC)cc4)cccc32)cc1
InChIInChI=1S/C38H40O2S/c1-25-21-35-31(29-17-13-27(14-18-29)23-39-3)9-7-11-33(35)37(25)41(5,6)38-26(2)22-36-32(10-8-12-34(36)38)30-19-15-28(16-20-30)24-40-4/h7-22,37-38H,23-24H2,1-6H3
InChIKeyUBAMLSWJJWTEQR-UHFFFAOYSA-N
XLogP9.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The IUPAC name of bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane (CID 138538395) is bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane.
What is the SMILES notation for bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The canonical SMILES for bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane is COCc1ccc(-c2cccc3c2C=C(C)C3S(C)(C)C2C(C)=Cc3c(-c4ccc(COC)cc4)cccc32)cc1.
What is the InChIKey of bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
The InChIKey is UBAMLSWJJWTEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O2S/c1-25-21-35-31(29-17-13-27(14-18-29)23-39-3)9-7-11-33(35)37(25)41(5,6)38-26(2)22-36-32(10-8-12-34(36)38)30-19-15-28(16-20-30)24-40-4/h7-22,37-38H,23-24H2,1-6H3.
What are the key properties of bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane?
bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane has a molecular weight of 560.80 g/mol, XLogP of 9.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(methoxymethyl)phenyl]-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 138538395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).