3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile

C11H10N2O2S — CID 171900977

IUPAC3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C11H10N2O2S/c12-6-5-10(14)11(15)8-3-1-2-4-9(8)13-7-16/h1-4,10-11,14-15H,5H2
InChIKeyDGSMLOPZNUGLMV-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.73
Rot. Bonds4

About 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile

3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile (PubChem CID 171900977) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
PubChem CID171900977
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1N=C=S
InChIInChI=1S/C11H10N2O2S/c12-6-5-10(14)11(15)8-3-1-2-4-9(8)13-7-16/h1-4,10-11,14-15H,5H2
InChIKeyDGSMLOPZNUGLMV-UHFFFAOYSA-N
XLogP1.73
TPSA76.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171895601
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3-azido-1-(2-isocyanatophenyl)propane-1,2-diol
CID 170826141
4-azido-1-(2-azidophenyl)butane-1,2-diol
CID 171879603
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile (CID 171900977) is 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile is N#CCC(O)C(O)c1ccccc1N=C=S.
What is the InChIKey of 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile?
The InChIKey is DGSMLOPZNUGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-6-5-10(14)11(15)8-3-1-2-4-9(8)13-7-16/h1-4,10-11,14-15H,5H2.
What are the key properties of 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile?
3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile has a molecular weight of 234.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile is sourced from PubChem (CID 171900977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).