methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate

C13H13NO2S — CID 71460158

IUPACmethyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CSC#N
InChIInChI=1S/C13H13NO2S/c1-10-3-5-11(6-4-10)7-12(8-17-9-14)13(15)16-2/h3-7H,8H2,1-2H3/b12-7+
InChIKeyQPVHMYCMHQTNQR-KPKJPENVSA-N
MW247.32 g/mol
LogP2.77
Rot. Bonds4

About methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate

methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate (PubChem CID 71460158) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate
PubChem CID71460158
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CSC#N
InChIInChI=1S/C13H13NO2S/c1-10-3-5-11(6-4-10)7-12(8-17-9-14)13(15)16-2/h3-7H,8H2,1-2H3/b12-7+
InChIKeyQPVHMYCMHQTNQR-KPKJPENVSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate (CID 71460158) is methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)CSC#N.
What is the InChIKey of methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate?
The InChIKey is QPVHMYCMHQTNQR-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-10-3-5-11(6-4-10)7-12(8-17-9-14)13(15)16-2/h3-7H,8H2,1-2H3/b12-7+.
What are the key properties of methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate?
methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate has a molecular weight of 247.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylphenyl)-2-(thiocyanatomethyl)prop-2-enoate is sourced from PubChem (CID 71460158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).