(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile

C12H11BrN2OS — CID 18777765

IUPAC(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+
InChIKeyKZDVRRDNXNUXBA-DHZHZOJOSA-N
MW311.20 g/mol
LogP2.87
Rot. Bonds4

About (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile

(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile (PubChem CID 18777765) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile
PubChem CID18777765
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+
InChIKeyKZDVRRDNXNUXBA-DHZHZOJOSA-N
XLogP2.87
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 16196904
CID 16196904
CID 72098974
CID 72098974
CID 18776643
CID 18776643
CID 18777083
CID 18777083
CID 73945630
CID 73945630
CID 2561573
CID 2561573
CID 7042969
CID 7042969

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile (CID 18777765) is (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile?
The InChIKey is KZDVRRDNXNUXBA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5H,7,15H2,1H3/b11-8+.
What are the key properties of (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile has a molecular weight of 311.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 18777765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).