O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate

C34H34O4S3 — CID 141009253

IUPACO-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate
SMILESCC(C)(OC(=S)S(=O)(=O)C(=S)OC(C)(C)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4S3/c1-33(2,29(25-17-9-5-10-18-25)26-19-11-6-12-20-26)37-31(39)41(35,36)32(40)38-34(3,4)30(27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3
InChIKeyWQILOJBDAMWDKD-UHFFFAOYSA-N
MW602.84 g/mol
LogP8.23
Rot. Bonds8

About O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate

O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate (PubChem CID 141009253) has the molecular formula C34H34O4S3 and a molecular weight of 602.84 g/mol. Its IUPAC name is O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate.

Molecular Properties

Compound NameO-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate
PubChem CID141009253
Molecular FormulaC34H34O4S3
Molecular Weight602.84 g/mol
Exact Mass602.16
IUPAC NameO-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate
SMILESCC(C)(OC(=S)S(=O)(=O)C(=S)OC(C)(C)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4S3/c1-33(2,29(25-17-9-5-10-18-25)26-19-11-6-12-20-26)37-31(39)41(35,36)32(40)38-34(3,4)30(27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3
InChIKeyWQILOJBDAMWDKD-UHFFFAOYSA-N
XLogP8.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
2,3-dimethyl-1,1-diphenylbutane-2,3-diol
CID 141069653
(2-benzhydryl-3-methyl-1-phenyl-2-propan-2-ylbutyl)benzene
CID 173440563
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
2-ethoxy-2-methyl-3,3-diphenylpropanoic acid
CID 115590588
methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate
CID 88603798
1-(2,3-dimethylbutan-2-yloxy)ethylbenzene
CID 154695390
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774

Frequently Asked Questions

What is the IUPAC name of O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate?
The IUPAC name of O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate (CID 141009253) is O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate.
What is the SMILES notation for O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate?
The canonical SMILES for O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate is CC(C)(OC(=S)S(=O)(=O)C(=S)OC(C)(C)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate?
The InChIKey is WQILOJBDAMWDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4S3/c1-33(2,29(25-17-9-5-10-18-25)26-19-11-6-12-20-26)37-31(39)41(35,36)32(40)38-34(3,4)30(27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24,29-30H,1-4H3.
What are the key properties of O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate?
O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate has a molecular weight of 602.84 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methyl-1,1-diphenylpropan-2-yl) (2-methyl-1,1-diphenylpropan-2-yl)oxycarbothioylsulfonylmethanethioate is sourced from PubChem (CID 141009253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).