2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate

C13H13NO3S — CID 15153830

IUPAC2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCSC#N)C(O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-10(13(16)17-7-8-18-9-14)12(15)11-5-3-2-4-6-11/h2-6,12,15H,1,7-8H2
InChIKeyRLBMLRYPMWABEY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.03
Rot. Bonds6

About 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate

2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate (PubChem CID 15153830) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Name2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate
PubChem CID15153830
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCSC#N)C(O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c1-10(13(16)17-7-8-18-9-14)12(15)11-5-3-2-4-6-11/h2-6,12,15H,1,7-8H2
InChIKeyRLBMLRYPMWABEY-UHFFFAOYSA-N
XLogP2.03
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The IUPAC name of 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate (CID 15153830) is 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate.
What is the SMILES notation for 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The canonical SMILES for 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate is C=C(C(=O)OCCSC#N)C(O)c1ccccc1.
What is the InChIKey of 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate?
The InChIKey is RLBMLRYPMWABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10(13(16)17-7-8-18-9-14)12(15)11-5-3-2-4-6-11/h2-6,12,15H,1,7-8H2.
What are the key properties of 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate?
2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate has a molecular weight of 263.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanatoethyl 2-[hydroxy(phenyl)methyl]prop-2-enoate is sourced from PubChem (CID 15153830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).