[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate

C11H13NO3S2 — CID 15054848

IUPAC[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)CC(O)CSC#N)cc1
InChIInChI=1S/C11H13NO3S2/c1-9-2-4-11(5-3-9)17(14,15)7-10(13)6-16-8-12/h2-5,10,13H,6-7H2,1H3
InChIKeyTWGYXZNOXQASKF-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.34
Rot. Bonds5

About [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate

[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate (PubChem CID 15054848) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate
PubChem CID15054848
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate
SMILESCc1ccc(S(=O)(=O)CC(O)CSC#N)cc1
InChIInChI=1S/C11H13NO3S2/c1-9-2-4-11(5-3-9)17(14,15)7-10(13)6-16-8-12/h2-5,10,13H,6-7H2,1H3
InChIKeyTWGYXZNOXQASKF-UHFFFAOYSA-N
XLogP1.34
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
7-amino-1-(4-methylphenyl)sulfonylheptan-2-ol
CID 118049409
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
[2-(4-methylphenyl)-3-thiocyanatopropyl] thiocyanate
CID 19049705
2-[(4-methylphenyl)sulfonylamino]hexyl thiocyanate
CID 86074061
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate?
The IUPAC name of [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate (CID 15054848) is [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate.
What is the SMILES notation for [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate?
The canonical SMILES for [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate is Cc1ccc(S(=O)(=O)CC(O)CSC#N)cc1.
What is the InChIKey of [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate?
The InChIKey is TWGYXZNOXQASKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-9-2-4-11(5-3-9)17(14,15)7-10(13)6-16-8-12/h2-5,10,13H,6-7H2,1H3.
What are the key properties of [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate?
[2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate has a molecular weight of 271.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-methylphenyl)sulfonylpropyl] thiocyanate is sourced from PubChem (CID 15054848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).