2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol

C24H42O5S2 — CID 143325662

IUPAC2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol
SMILESCC(C)C.CCC(C)(OC(=O)C1CC2CC1C1C3CC(CC3OC(C)=O)C21)SC.OS
InChIInChI=1S/C20H30O4S.C4H10.H2OS/c1-5-20(3,25-4)24-19(22)14-7-11-6-13(14)18-15-8-12(17(11)18)9-16(15)23-10(2)21;1-4(2)3;1-2/h11-18H,5-9H2,1-4H3;4H,1-3H3;1-2H
InChIKeyNGNNKNUPQWICKM-UHFFFAOYSA-N
MW474.73 g/mol
LogP5.93
Rot. Bonds5

About 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol

2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol (PubChem CID 143325662) has the molecular formula C24H42O5S2 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol.

Molecular Properties

Compound Name2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol
PubChem CID143325662
Molecular FormulaC24H42O5S2
Molecular Weight474.73 g/mol
Exact Mass474.25
IUPAC Name2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol
SMILESCC(C)C.CCC(C)(OC(=O)C1CC2CC1C1C3CC(CC3OC(C)=O)C21)SC.OS
InChIInChI=1S/C20H30O4S.C4H10.H2OS/c1-5-20(3,25-4)24-19(22)14-7-11-6-13(14)18-15-8-12(17(11)18)9-16(15)23-10(2)21;1-4(2)3;1-2/h11-18H,5-9H2,1-4H3;4H,1-3H3;1-2H
InChIKeyNGNNKNUPQWICKM-UHFFFAOYSA-N
XLogP5.93
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
ethoxymethyl 10-(2-hydroxyprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 143156816
(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 122499955
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 161083585
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
CID 129168602
(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 163476957
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
CID 123443798

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol?
The IUPAC name of 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol (CID 143325662) is 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol.
What is the SMILES notation for 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol?
The canonical SMILES for 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol is CC(C)C.CCC(C)(OC(=O)C1CC2CC1C1C3CC(CC3OC(C)=O)C21)SC.OS.
What is the InChIKey of 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol?
The InChIKey is NGNNKNUPQWICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4S.C4H10.H2OS/c1-5-20(3,25-4)24-19(22)14-7-11-6-13(14)18-15-8-12(17(11)18)9-16(15)23-10(2)21;1-4(2)3;1-2/h11-18H,5-9H2,1-4H3;4H,1-3H3;1-2H.
What are the key properties of 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol?
2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol has a molecular weight of 474.73 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol is sourced from PubChem (CID 143325662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).