2-(4-isothiocyanatophenyl)sulfonylethanol

C9H9NO3S2 — CID 3479687

IUPAC2-(4-isothiocyanatophenyl)sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(N=C=S)cc1
InChIInChI=1S/C9H9NO3S2/c11-5-6-15(12,13)9-3-1-8(2-4-9)10-7-14/h1-4,11H,5-6H2
InChIKeyACMVEQJMSSJQLA-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.19
Rot. Bonds4

About 2-(4-isothiocyanatophenyl)sulfonylethanol

2-(4-isothiocyanatophenyl)sulfonylethanol (PubChem CID 3479687) has the molecular formula C9H9NO3S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)sulfonylethanol.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)sulfonylethanol
PubChem CID3479687
Molecular FormulaC9H9NO3S2
Molecular Weight243.31 g/mol
Exact Mass243.00
IUPAC Name2-(4-isothiocyanatophenyl)sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(N=C=S)cc1
InChIInChI=1S/C9H9NO3S2/c11-5-6-15(12,13)9-3-1-8(2-4-9)10-7-14/h1-4,11H,5-6H2
InChIKeyACMVEQJMSSJQLA-UHFFFAOYSA-N
XLogP1.19
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

sodium;4-isothiocyanatobenzenesulfonic acid;hydrate
CID 22715635
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
[3-amino-4-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]phenyl]urea
CID 129086311
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
2-[2-(4-methoxyphenyl)sulfonylethylamino]ethanol
CID 139892733
2-(3-ethylphenyl)sulfonylethanol
CID 71143156
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-methylbenzamide
CID 119048599
3-(4-nitrosophenyl)sulfonylpropan-1-amine
CID 149118924
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
3-[4-[4-(2-carboxylatoethylsulfonyl)phenyl]phenyl]sulfonylpropanoate
CID 2192650
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922

Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)sulfonylethanol?
The IUPAC name of 2-(4-isothiocyanatophenyl)sulfonylethanol (CID 3479687) is 2-(4-isothiocyanatophenyl)sulfonylethanol.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)sulfonylethanol?
The canonical SMILES for 2-(4-isothiocyanatophenyl)sulfonylethanol is O=S(=O)(CCO)c1ccc(N=C=S)cc1.
What is the InChIKey of 2-(4-isothiocyanatophenyl)sulfonylethanol?
The InChIKey is ACMVEQJMSSJQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S2/c11-5-6-15(12,13)9-3-1-8(2-4-9)10-7-14/h1-4,11H,5-6H2.
What are the key properties of 2-(4-isothiocyanatophenyl)sulfonylethanol?
2-(4-isothiocyanatophenyl)sulfonylethanol has a molecular weight of 243.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)sulfonylethanol is sourced from PubChem (CID 3479687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).