methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate

C12H10BrNO2S — CID 71533414

IUPACmethyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate
SMILESCOC(=O)/C(=C/SC#N)Cc1ccccc1Br
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3/b10-7+
InChIKeySEJFJRBHXDQXIN-JXMROGBWSA-N
MW312.19 g/mol
LogP3.26
Rot. Bonds4

About methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate

methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate (PubChem CID 71533414) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate
PubChem CID71533414
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate
SMILESCOC(=O)/C(=C/SC#N)Cc1ccccc1Br
InChIInChI=1S/C12H10BrNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3/b10-7+
InChIKeySEJFJRBHXDQXIN-JXMROGBWSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.26
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 (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate (CID 71533414) is methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate is COC(=O)/C(=C/SC#N)Cc1ccccc1Br.
What is the InChIKey of methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate?
The InChIKey is SEJFJRBHXDQXIN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-16-12(15)10(7-17-8-14)6-9-4-2-3-5-11(9)13/h2-5,7H,6H2,1H3/b10-7+.
What are the key properties of methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate?
methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate has a molecular weight of 312.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-bromophenyl)methyl]-3-thiocyanatoprop-2-enoate is sourced from PubChem (CID 71533414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).