phenyl (E)-3-thiocyanatoprop-2-enoate

C10H7NO2S — CID 19374705

IUPACphenyl (E)-3-thiocyanatoprop-2-enoate
SMILESN#CS/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C10H7NO2S/c11-8-14-7-6-10(12)13-9-4-2-1-3-5-9/h1-7H/b7-6+
InChIKeyWQSKEOXKKIDZJA-VOTSOKGWSA-N
MW205.24 g/mol
LogP2.32
Rot. Bonds3

About phenyl (E)-3-thiocyanatoprop-2-enoate

phenyl (E)-3-thiocyanatoprop-2-enoate (PubChem CID 19374705) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is phenyl (E)-3-thiocyanatoprop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-thiocyanatoprop-2-enoate
PubChem CID19374705
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Namephenyl (E)-3-thiocyanatoprop-2-enoate
SMILESN#CS/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C10H7NO2S/c11-8-14-7-6-10(12)13-9-4-2-1-3-5-9/h1-7H/b7-6+
InChIKeyWQSKEOXKKIDZJA-VOTSOKGWSA-N
XLogP2.32
TPSA50.09 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 ≤ 52.32
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-(cyanomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 8802475
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 4,4-dichlorobut-2-enoate
CID 70163713
acetonitrile;phenyl acetate
CID 175488590
(E,2Z)-2-ethylidene-5-oxo-5-phenoxypent-3-enoic acid
CID 174429213
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
phenyl 3-(azocan-1-yl)prop-2-enoate
CID 2751342

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-thiocyanatoprop-2-enoate?
The IUPAC name of phenyl (E)-3-thiocyanatoprop-2-enoate (CID 19374705) is phenyl (E)-3-thiocyanatoprop-2-enoate.
What is the SMILES notation for phenyl (E)-3-thiocyanatoprop-2-enoate?
The canonical SMILES for phenyl (E)-3-thiocyanatoprop-2-enoate is N#CS/C=C/C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-thiocyanatoprop-2-enoate?
The InChIKey is WQSKEOXKKIDZJA-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-8-14-7-6-10(12)13-9-4-2-1-3-5-9/h1-7H/b7-6+.
What are the key properties of phenyl (E)-3-thiocyanatoprop-2-enoate?
phenyl (E)-3-thiocyanatoprop-2-enoate has a molecular weight of 205.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-thiocyanatoprop-2-enoate is sourced from PubChem (CID 19374705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).