S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

C134H296ClNO17S4 — CID 159770578

IUPACS-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(C)(C)OC(=O)C(C)(C)CC.C=CC(C)SC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC1CCCCC1C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CC1.CCC(C)(C)C(=O)OC(C)(C)CCl.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)SC(C)(C)C.CCC(C)(C)C(=S)SC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H31NO3.C13H24O2.C12H22O2.C11H22O2.C11H20O2.C10H19ClO2.C10H20O2.C10H20OS.C10H18OS.C10H20S2.20CH4/c1-7-17(5,6)15(20)18-13-11-9-8-10-12(13)14(19)21-16(2,3)4;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-6-11(2,3)10(13)14-12(4,5)9-7-8-9;2*1-7-10(3,4)9(12)13-11(5,6)8-2;1-6-9(2,3)8(12)13-10(4,5)7-11;2*1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)12-9(11)10(4,5)7-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;;;;;;;;;/h12-13H,7-11H2,1-6H3,(H,18,20);5-10H2,1-4H3;9H,6-8H2,1-5H3;7-8H2,1-6H3;8H,2,7H2,1,3-6H3;6-7H2,1-5H3;2*7H2,1-6H3;6,8H,1,7H2,2-5H3;7H2,1-6H3;20*1H4
InChIKeyNGBDVJXCOIPKQR-UHFFFAOYSA-N
MW2357.55 g/mol
LogP45.86
Rot. Bonds33

About S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 159770578) has the molecular formula C134H296ClNO17S4 and a molecular weight of 2357.55 g/mol. Its IUPAC name is S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound NameS-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID159770578
Molecular FormulaC134H296ClNO17S4
Molecular Weight2357.55 g/mol
Exact Mass2355.09
IUPAC NameS-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(C)(C)OC(=O)C(C)(C)CC.C=CC(C)SC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC1CCCCC1C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CC1.CCC(C)(C)C(=O)OC(C)(C)CCl.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)SC(C)(C)C.CCC(C)(C)C(=S)SC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H31NO3.C13H24O2.C12H22O2.C11H22O2.C11H20O2.C10H19ClO2.C10H20O2.C10H20OS.C10H18OS.C10H20S2.20CH4/c1-7-17(5,6)15(20)18-13-11-9-8-10-12(13)14(19)21-16(2,3)4;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-6-11(2,3)10(13)14-12(4,5)9-7-8-9;2*1-7-10(3,4)9(12)13-11(5,6)8-2;1-6-9(2,3)8(12)13-10(4,5)7-11;2*1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)12-9(11)10(4,5)7-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;;;;;;;;;/h12-13H,7-11H2,1-6H3,(H,18,20);5-10H2,1-4H3;9H,6-8H2,1-5H3;7-8H2,1-6H3;8H,2,7H2,1,3-6H3;6-7H2,1-5H3;2*7H2,1-6H3;6,8H,1,7H2,2-5H3;7H2,1-6H3;20*1H4
InChIKeyNGBDVJXCOIPKQR-UHFFFAOYSA-N
XLogP45.86
TPSA247.34 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002357.55
LogP ≤ 545.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (CID 159770578) is S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(C)(C)OC(=O)C(C)(C)CC.C=CC(C)SC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NC1CCCCC1C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CC1.CCC(C)(C)C(=O)OC(C)(C)CCl.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)SC(C)(C)C.CCC(C)(C)C(=S)SC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC.
What is the InChIKey of S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is NGBDVJXCOIPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3.C13H24O2.C12H22O2.C11H22O2.C11H20O2.C10H19ClO2.C10H20O2.C10H20OS.C10H18OS.C10H20S2.20CH4/c1-7-17(5,6)15(20)18-13-11-9-8-10-12(13)14(19)21-16(2,3)4;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-6-11(2,3)10(13)14-12(4,5)9-7-8-9;2*1-7-10(3,4)9(12)13-11(5,6)8-2;1-6-9(2,3)8(12)13-10(4,5)7-11;2*1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)12-9(11)10(4,5)7-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;;;;;;;;;/h12-13H,7-11H2,1-6H3,(H,18,20);5-10H2,1-4H3;9H,6-8H2,1-5H3;7-8H2,1-6H3;8H,2,7H2,1,3-6H3;6-7H2,1-5H3;2*7H2,1-6H3;6,8H,1,7H2,2-5H3;7H2,1-6H3;20*1H4.
What are the key properties of S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?
S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 2357.55 g/mol, XLogP of 45.86, 33 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for S-but-3-en-2-yl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanedithioate;S-tert-butyl 2,2-dimethylbutanethioate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-(2,2-dimethylbutanoylamino)cyclohexane-1-carboxylate;(1-chloro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;2-cyclopropylpropan-2-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbut-3-en-2-yl 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).