O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate

C12H17NO4S — CID 57205689

IUPACO-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=S)OCCN)cc(OC)c1OC
InChIInChI=1S/C12H17NO4S/c1-14-9-6-8(12(18)17-5-4-13)7-10(15-2)11(9)16-3/h6-7H,4-5,13H2,1-3H3
InChIKeyVYRZGSTUVZUKGA-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds6

About O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate

O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate (PubChem CID 57205689) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate.

Molecular Properties

Compound NameO-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate
PubChem CID57205689
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameO-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=S)OCCN)cc(OC)c1OC
InChIInChI=1S/C12H17NO4S/c1-14-9-6-8(12(18)17-5-4-13)7-10(15-2)11(9)16-3/h6-7H,4-5,13H2,1-3H3
InChIKeyVYRZGSTUVZUKGA-UHFFFAOYSA-N
XLogP1.36
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
3-(3-aminopropylamino)propyl 3-ethoxy-4,5-dimethoxybenzoate
CID 170609272
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,5-dimethoxybenzaldehyde
CID 87631522

Frequently Asked Questions

What is the IUPAC name of O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate?
The IUPAC name of O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate (CID 57205689) is O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate.
What is the SMILES notation for O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate?
The canonical SMILES for O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate is COc1cc(C(=S)OCCN)cc(OC)c1OC.
What is the InChIKey of O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate?
The InChIKey is VYRZGSTUVZUKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-14-9-6-8(12(18)17-5-4-13)7-10(15-2)11(9)16-3/h6-7H,4-5,13H2,1-3H3.
What are the key properties of O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate?
O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate has a molecular weight of 271.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate is sourced from PubChem (CID 57205689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).