tert-butyl 3-amino-2-thiocyanatobut-2-enoate

C9H14N2O2S — CID 141433854

IUPACtert-butyl 3-amino-2-thiocyanatobut-2-enoate
SMILESCC(N)=C(SC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O2S/c1-6(11)7(14-5-10)8(12)13-9(2,3)4/h11H2,1-4H3
InChIKeyIBCGVMRBDBXFQC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 3-amino-2-thiocyanatobut-2-enoate

tert-butyl 3-amino-2-thiocyanatobut-2-enoate (PubChem CID 141433854) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is tert-butyl 3-amino-2-thiocyanatobut-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-thiocyanatobut-2-enoate
PubChem CID141433854
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Nametert-butyl 3-amino-2-thiocyanatobut-2-enoate
SMILESCC(N)=C(SC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O2S/c1-6(11)7(14-5-10)8(12)13-9(2,3)4/h11H2,1-4H3
InChIKeyIBCGVMRBDBXFQC-UHFFFAOYSA-N
XLogP1.73
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 171370380
CID 171370380
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CID 88895712
1-O-tert-butyl 2-O-chloro oxalate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-thiocyanatobut-2-enoate?
The IUPAC name of tert-butyl 3-amino-2-thiocyanatobut-2-enoate (CID 141433854) is tert-butyl 3-amino-2-thiocyanatobut-2-enoate.
What is the SMILES notation for tert-butyl 3-amino-2-thiocyanatobut-2-enoate?
The canonical SMILES for tert-butyl 3-amino-2-thiocyanatobut-2-enoate is CC(N)=C(SC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-2-thiocyanatobut-2-enoate?
The InChIKey is IBCGVMRBDBXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(11)7(14-5-10)8(12)13-9(2,3)4/h11H2,1-4H3.
What are the key properties of tert-butyl 3-amino-2-thiocyanatobut-2-enoate?
tert-butyl 3-amino-2-thiocyanatobut-2-enoate has a molecular weight of 214.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-thiocyanatobut-2-enoate is sourced from PubChem (CID 141433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).