1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane

C49H72O5S — CID 170603411

IUPAC1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane
SMILESC=S(=O)(c1ccc(OCC)cc1)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)COc1ccc(C(C)(C)c2ccc(OCC(C)(C)C)cc2)cc1.CC(C)C
InChIInChI=1S/C25H36O2.C20H26O3S.C4H10/c1-23(2,3)17-26-21-13-9-19(10-14-21)25(7,8)20-11-15-22(16-12-20)27-18-24(4,5)6;1-6-22-16-7-11-18(12-8-16)24(5,21)19-13-9-17(10-14-19)23-15-20(2,3)4;1-4(2)3/h9-16H,17-18H2,1-8H3;7-14H,5-6,15H2,1-4H3;4H,1-3H3
InChIKeyYERGOHPOGONLGF-UHFFFAOYSA-N
MW773.18 g/mol
LogP13.17
Rot. Bonds12

About 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane

1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane (PubChem CID 170603411) has the molecular formula C49H72O5S and a molecular weight of 773.18 g/mol. Its IUPAC name is 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane.

Molecular Properties

Compound Name1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane
PubChem CID170603411
Molecular FormulaC49H72O5S
Molecular Weight773.18 g/mol
Exact Mass772.51
IUPAC Name1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane
SMILESC=S(=O)(c1ccc(OCC)cc1)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)COc1ccc(C(C)(C)c2ccc(OCC(C)(C)C)cc2)cc1.CC(C)C
InChIInChI=1S/C25H36O2.C20H26O3S.C4H10/c1-23(2,3)17-26-21-13-9-19(10-14-21)25(7,8)20-11-15-22(16-12-20)27-18-24(4,5)6;1-6-22-16-7-11-18(12-8-16)24(5,21)19-13-9-17(10-14-19)23-15-20(2,3)4;1-4(2)3/h9-16H,17-18H2,1-8H3;7-14H,5-6,15H2,1-4H3;4H,1-3H3
InChIKeyYERGOHPOGONLGF-UHFFFAOYSA-N
XLogP13.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.18
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
4-ethoxybenzenesulfonic acid
CID 7013020
(2S)-2-(4-ethoxyphenyl)-3-methylbutan-2-ol
CID 94601213
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61261369
2-[(4-ethoxyphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003642
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
2,2-dimethyl-3-(4-methylsulfonylphenoxy)propane-1-sulfonamide
CID 64998335

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane?
The IUPAC name of 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane (CID 170603411) is 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane.
What is the SMILES notation for 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane?
The canonical SMILES for 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane is C=S(=O)(c1ccc(OCC)cc1)c1ccc(OCC(C)(C)C)cc1.CC(C)(C)COc1ccc(C(C)(C)c2ccc(OCC(C)(C)C)cc2)cc1.CC(C)C.
What is the InChIKey of 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane?
The InChIKey is YERGOHPOGONLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2.C20H26O3S.C4H10/c1-23(2,3)17-26-21-13-9-19(10-14-21)25(7,8)20-11-15-22(16-12-20)27-18-24(4,5)6;1-6-22-16-7-11-18(12-8-16)24(5,21)19-13-9-17(10-14-19)23-15-20(2,3)4;1-4(2)3/h9-16H,17-18H2,1-8H3;7-14H,5-6,15H2,1-4H3;4H,1-3H3.
What are the key properties of 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane?
1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane has a molecular weight of 773.18 g/mol, XLogP of 13.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropoxy)-4-[2-[4-(2,2-dimethylpropoxy)phenyl]propan-2-yl]benzene;[4-(2,2-dimethylpropoxy)phenyl]-(4-ethoxyphenyl)-methylidene-oxo-λ6-sulfane;2-methylpropane is sourced from PubChem (CID 170603411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).