methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate

C12H13NO4S — CID 171895601

IUPACmethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C12H13NO4S/c1-17-11(15)6-10(14)12(16)8-4-2-3-5-9(8)13-7-18/h2-5,10,12,14,16H,6H2,1H3
InChIKeyUURRLDMJBGMQBM-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.38
Rot. Bonds5

About methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate

methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate (PubChem CID 171895601) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
PubChem CID171895601
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C12H13NO4S/c1-17-11(15)6-10(14)12(16)8-4-2-3-5-9(8)13-7-18/h2-5,10,12,14,16H,6H2,1H3
InChIKeyUURRLDMJBGMQBM-UHFFFAOYSA-N
XLogP1.38
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
CID 171900977
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
CID 171896757
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate (CID 171895601) is methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate is COC(=O)CC(O)C(O)c1ccccc1N=C=S.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
The InChIKey is UURRLDMJBGMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-11(15)6-10(14)12(16)8-4-2-3-5-9(8)13-7-18/h2-5,10,12,14,16H,6H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate?
methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate has a molecular weight of 267.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate is sourced from PubChem (CID 171895601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).