O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate

C61H79NO6S6 — CID 159579209

IUPACO-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=S)Oc1ccccc1.CC(C)(C)C(=S)Oc1ccccc1.CC(C)c1ccsc1OC(=S)C(C)(C)C.COc1ccc(OC(=S)C(C)(C)C)cc1.Cc1cc(OC(=S)C(C)(C)C)c2ccncc2c1
InChIInChI=1S/C15H17NOS.C12H16O2S.C12H18OS2.2C11H14OS/c1-10-7-11-9-16-6-5-12(11)13(8-10)17-14(18)15(2,3)4;1-12(2,3)11(15)14-10-7-5-9(13-4)6-8-10;1-8(2)9-6-7-15-10(9)13-11(14)12(3,4)5;2*1-11(2,3)10(13)12-9-7-5-4-6-8-9/h5-9H,1-4H3;5-8H,1-4H3;6-8H,1-5H3;2*4-8H,1-3H3
InChIKeyMIUKILLUGOFORS-UHFFFAOYSA-N
MW1114.71 g/mol
LogP19.24
Rot. Bonds7

About O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate

O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate (PubChem CID 159579209) has the molecular formula C61H79NO6S6 and a molecular weight of 1114.71 g/mol. Its IUPAC name is O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameO-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate
PubChem CID159579209
Molecular FormulaC61H79NO6S6
Molecular Weight1114.71 g/mol
Exact Mass1113.42
IUPAC NameO-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=S)Oc1ccccc1.CC(C)(C)C(=S)Oc1ccccc1.CC(C)c1ccsc1OC(=S)C(C)(C)C.COc1ccc(OC(=S)C(C)(C)C)cc1.Cc1cc(OC(=S)C(C)(C)C)c2ccncc2c1
InChIInChI=1S/C15H17NOS.C12H16O2S.C12H18OS2.2C11H14OS/c1-10-7-11-9-16-6-5-12(11)13(8-10)17-14(18)15(2,3)4;1-12(2,3)11(15)14-10-7-5-9(13-4)6-8-10;1-8(2)9-6-7-15-10(9)13-11(14)12(3,4)5;2*1-11(2,3)10(13)12-9-7-5-4-6-8-9/h5-9H,1-4H3;5-8H,1-4H3;6-8H,1-5H3;2*4-8H,1-3H3
InChIKeyMIUKILLUGOFORS-UHFFFAOYSA-N
XLogP19.24
TPSA68.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.71
LogP ≤ 519.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate with MolForge

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Related Compounds

US10941138, Example 3
CID 135145292
US10941138, Example 56
CID 135145294
US10941138, Example 60
CID 135145303
US10941138, Example 68
CID 135145325
US10941138, Example 44
CID 135145342
US10941138, Example 14
CID 135145347
US10941138, Example 11
CID 135145382
US10941138, Example 5
CID 135145410
US10941138, Example 88
CID 135178209
US10941138, Example 43
CID 135145378
US10941138, Example 6
CID 135145300
US10941138, Example 92
CID 135178792

Frequently Asked Questions

What is the IUPAC name of O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate?
The IUPAC name of O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate (CID 159579209) is O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate.
What is the SMILES notation for O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate?
The canonical SMILES for O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate is CC(C)(C)C(=S)Oc1ccccc1.CC(C)(C)C(=S)Oc1ccccc1.CC(C)c1ccsc1OC(=S)C(C)(C)C.COc1ccc(OC(=S)C(C)(C)C)cc1.Cc1cc(OC(=S)C(C)(C)C)c2ccncc2c1.
What is the InChIKey of O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate?
The InChIKey is MIUKILLUGOFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.C12H16O2S.C12H18OS2.2C11H14OS/c1-10-7-11-9-16-6-5-12(11)13(8-10)17-14(18)15(2,3)4;1-12(2,3)11(15)14-10-7-5-9(13-4)6-8-10;1-8(2)9-6-7-15-10(9)13-11(14)12(3,4)5;2*1-11(2,3)10(13)12-9-7-5-4-6-8-9/h5-9H,1-4H3;5-8H,1-4H3;6-8H,1-5H3;2*4-8H,1-3H3.
What are the key properties of O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate?
O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate has a molecular weight of 1114.71 g/mol, XLogP of 19.24, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methoxyphenyl) 2,2-dimethylpropanethioate;O-(7-methylisoquinolin-5-yl) 2,2-dimethylpropanethioate;bis(O-phenyl 2,2-dimethylpropanethioate);O-(3-propan-2-ylthiophen-2-yl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 159579209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).