dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane

C48H60O2S — CID 134524474

IUPACdimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
SMILESCC1CCC(C2Cc3c(-c4ccc(C(C)C)cc4)cccc3C2S(C)(C)C2c3cccc(-c4ccc(C(C)C)cc4)c3CC2C2CCC(C)O2)O1
InChIInChI=1S/C48H60O2S/c1-29(2)33-17-21-35(22-18-33)37-11-9-13-39-41(37)27-43(45-25-15-31(5)49-45)47(39)51(7,8)48-40-14-10-12-38(36-23-19-34(20-24-36)30(3)4)42(40)28-44(48)46-26-16-32(6)50-46/h9-14,17-24,29-32,43-48H,15-16,25-28H2,1-8H3
InChIKeyXWQHIWNERVNXAH-UHFFFAOYSA-N
MW701.07 g/mol
LogP12.59
Rot. Bonds8

About dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane

dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane (PubChem CID 134524474) has the molecular formula C48H60O2S and a molecular weight of 701.07 g/mol. Its IUPAC name is dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
PubChem CID134524474
Molecular FormulaC48H60O2S
Molecular Weight701.07 g/mol
Exact Mass700.43
IUPAC Namedimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane
SMILESCC1CCC(C2Cc3c(-c4ccc(C(C)C)cc4)cccc3C2S(C)(C)C2c3cccc(-c4ccc(C(C)C)cc4)c3CC2C2CCC(C)O2)O1
InChIInChI=1S/C48H60O2S/c1-29(2)33-17-21-35(22-18-33)37-11-9-13-39-41(37)27-43(45-25-15-31(5)49-45)47(39)51(7,8)48-40-14-10-12-38(36-23-19-34(20-24-36)30(3)4)42(40)28-44(48)46-26-16-32(6)50-46/h9-14,17-24,29-32,43-48H,15-16,25-28H2,1-8H3
InChIKeyXWQHIWNERVNXAH-UHFFFAOYSA-N
XLogP12.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.07
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The IUPAC name of dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane (CID 134524474) is dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane.
What is the SMILES notation for dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The canonical SMILES for dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane is CC1CCC(C2Cc3c(-c4ccc(C(C)C)cc4)cccc3C2S(C)(C)C2c3cccc(-c4ccc(C(C)C)cc4)c3CC2C2CCC(C)O2)O1.
What is the InChIKey of dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
The InChIKey is XWQHIWNERVNXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60O2S/c1-29(2)33-17-21-35(22-18-33)37-11-9-13-39-41(37)27-43(45-25-15-31(5)49-45)47(39)51(7,8)48-40-14-10-12-38(36-23-19-34(20-24-36)30(3)4)42(40)28-44(48)46-26-16-32(6)50-46/h9-14,17-24,29-32,43-48H,15-16,25-28H2,1-8H3.
What are the key properties of dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane?
dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane has a molecular weight of 701.07 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[2-(5-methyloxolan-2-yl)-4-(4-propan-2-ylphenyl)-2,3-dihydro-1H-inden-1-yl]-λ4-sulfane is sourced from PubChem (CID 134524474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).