(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide

C10H8IN3OS — CID 156700196

IUPAC(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
SMILESCSc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1I
InChIInChI=1S/C10H8IN3OS/c1-16-9-6-7(2-4-8(9)11)3-5-10(15)13-14-12/h2-6H,1H3/b5-3+
InChIKeyBTHDMIITIHMBLT-HWKANZROSA-N
MW345.17 g/mol
LogP3.86
Rot. Bonds3

About (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide

(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide (PubChem CID 156700196) has the molecular formula C10H8IN3OS and a molecular weight of 345.17 g/mol. Its IUPAC name is (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
PubChem CID156700196
Molecular FormulaC10H8IN3OS
Molecular Weight345.17 g/mol
Exact Mass344.94
IUPAC Name(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide
SMILESCSc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1I
InChIInChI=1S/C10H8IN3OS/c1-16-9-6-7(2-4-8(9)11)3-5-10(15)13-14-12/h2-6H,1H3/b5-3+
InChIKeyBTHDMIITIHMBLT-HWKANZROSA-N
XLogP3.86
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide (CID 156700196) is (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide is CSc1cc(/C=C/C(=O)N=[N+]=[N-])ccc1I.
What is the InChIKey of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide?
The InChIKey is BTHDMIITIHMBLT-HWKANZROSA-N. The full InChI is InChI=1S/C10H8IN3OS/c1-16-9-6-7(2-4-8(9)11)3-5-10(15)13-14-12/h2-6H,1H3/b5-3+.
What are the key properties of (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide?
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide has a molecular weight of 345.17 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoyl azide is sourced from PubChem (CID 156700196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).