2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate

C25H36Cl2IN2O6S2- — CID 161423357

IUPAC2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate
SMILESC.CC(=O)Oc1ccccc1C(=O)Cl.CCl.C[I-]SCCNC(=O)c1ccccc1OC(C)=O.NCCS
InChIInChI=1S/C12H15INO3S.C9H7ClO3.C2H7NS.CH3Cl.CH4/c1-9(15)17-11-6-4-3-5-10(11)12(16)14-7-8-18-13-2;1-6(11)13-8-5-3-2-4-7(8)9(10)12;3-1-2-4;1-2;/h3-6H,7-8H2,1-2H3,(H,14,16);2-5H,1H3;4H,1-3H2;1H3;1H4/q-1;;;;
InChIKeyALAVOWNBQBKHCY-UHFFFAOYSA-N
MW722.51 g/mol
LogP2.07
Rot. Bonds9

About 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate

2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate (PubChem CID 161423357) has the molecular formula C25H36Cl2IN2O6S2- and a molecular weight of 722.51 g/mol. Its IUPAC name is 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate
PubChem CID161423357
Molecular FormulaC25H36Cl2IN2O6S2-
Molecular Weight722.51 g/mol
Exact Mass721.04
IUPAC Name2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate
SMILESC.CC(=O)Oc1ccccc1C(=O)Cl.CCl.C[I-]SCCNC(=O)c1ccccc1OC(C)=O.NCCS
InChIInChI=1S/C12H15INO3S.C9H7ClO3.C2H7NS.CH3Cl.CH4/c1-9(15)17-11-6-4-3-5-10(11)12(16)14-7-8-18-13-2;1-6(11)13-8-5-3-2-4-7(8)9(10)12;3-1-2-4;1-2;/h3-6H,7-8H2,1-2H3,(H,14,16);2-5H,1H3;4H,1-3H2;1H3;1H4/q-1;;;;
InChIKeyALAVOWNBQBKHCY-UHFFFAOYSA-N
XLogP2.07
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.51
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
CID 12922486
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
O-(2-carbonochloridoylphenyl) ethanethioate
CID 154208486
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
CID 91810847
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl] acetate
CID 3362065
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466
(2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
CID 159481561

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate?
The IUPAC name of 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate (CID 161423357) is 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate.
What is the SMILES notation for 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate?
The canonical SMILES for 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate is C.CC(=O)Oc1ccccc1C(=O)Cl.CCl.C[I-]SCCNC(=O)c1ccccc1OC(C)=O.NCCS.
What is the InChIKey of 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate?
The InChIKey is ALAVOWNBQBKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15INO3S.C9H7ClO3.C2H7NS.CH3Cl.CH4/c1-9(15)17-11-6-4-3-5-10(11)12(16)14-7-8-18-13-2;1-6(11)13-8-5-3-2-4-7(8)9(10)12;3-1-2-4;1-2;/h3-6H,7-8H2,1-2H3,(H,14,16);2-5H,1H3;4H,1-3H2;1H3;1H4/q-1;;;;.
What are the key properties of 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate?
2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate has a molecular weight of 722.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;(2-carbonochloridoylphenyl) acetate;chloromethane;methane;[2-(2-methyliodanuidylsulfanylethylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 161423357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).