(2-isothiocyanatophenyl) prop-2-enoate

C10H7NO2S — CID 175060327

IUPAC(2-isothiocyanatophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1N=C=S
InChIInChI=1S/C10H7NO2S/c1-2-10(12)13-9-6-4-3-5-8(9)11-7-14/h2-6H,1H2
InChIKeyPNIPJMCMPFQWCV-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.51
Rot. Bonds3

About (2-isothiocyanatophenyl) prop-2-enoate

(2-isothiocyanatophenyl) prop-2-enoate (PubChem CID 175060327) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is (2-isothiocyanatophenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-isothiocyanatophenyl) prop-2-enoate
PubChem CID175060327
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name(2-isothiocyanatophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1N=C=S
InChIInChI=1S/C10H7NO2S/c1-2-10(12)13-9-6-4-3-5-8(9)11-7-14/h2-6H,1H2
InChIKeyPNIPJMCMPFQWCV-UHFFFAOYSA-N
XLogP2.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
naphthalen-1-yl prop-2-enoate
CID 10192638
[4-(2-iodophenoxy)phenyl] prop-2-enoate
CID 142847330
CID 67461549
CID 67461549
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
ethyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 169480338
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970

Frequently Asked Questions

What is the IUPAC name of (2-isothiocyanatophenyl) prop-2-enoate?
The IUPAC name of (2-isothiocyanatophenyl) prop-2-enoate (CID 175060327) is (2-isothiocyanatophenyl) prop-2-enoate.
What is the SMILES notation for (2-isothiocyanatophenyl) prop-2-enoate?
The canonical SMILES for (2-isothiocyanatophenyl) prop-2-enoate is C=CC(=O)Oc1ccccc1N=C=S.
What is the InChIKey of (2-isothiocyanatophenyl) prop-2-enoate?
The InChIKey is PNIPJMCMPFQWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c1-2-10(12)13-9-6-4-3-5-8(9)11-7-14/h2-6H,1H2.
What are the key properties of (2-isothiocyanatophenyl) prop-2-enoate?
(2-isothiocyanatophenyl) prop-2-enoate has a molecular weight of 205.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isothiocyanatophenyl) prop-2-enoate is sourced from PubChem (CID 175060327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).