2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium

C12H24INOS — CID 163862147

IUPAC2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium
SMILESCC/C=C\CC(C)C(=O)N(C)C(C)(C)[I-][SH2+]
InChIInChI=1S/C12H24INOS/c1-6-7-8-9-10(2)11(15)14(5)12(3,4)13-16/h7-8,10H,6,9,16H2,1-5H3/b8-7-
InChIKeyOIMHULLRZWWFNH-FPLPWBNLSA-N
MW357.30 g/mol
LogP-0.81
Rot. Bonds6

About 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium

2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium (PubChem CID 163862147) has the molecular formula C12H24INOS and a molecular weight of 357.30 g/mol. Its IUPAC name is 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium.

Molecular Properties

Compound Name2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium
PubChem CID163862147
Molecular FormulaC12H24INOS
Molecular Weight357.30 g/mol
Exact Mass357.06
IUPAC Name2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium
SMILESCC/C=C\CC(C)C(=O)N(C)C(C)(C)[I-][SH2+]
InChIInChI=1S/C12H24INOS/c1-6-7-8-9-10(2)11(15)14(5)12(3,4)13-16/h7-8,10H,6,9,16H2,1-5H3/b8-7-
InChIKeyOIMHULLRZWWFNH-FPLPWBNLSA-N
XLogP-0.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium?
The IUPAC name of 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium (CID 163862147) is 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium.
What is the SMILES notation for 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium?
The canonical SMILES for 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium is CC/C=C\CC(C)C(=O)N(C)C(C)(C)[I-][SH2+].
What is the InChIKey of 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium?
The InChIKey is OIMHULLRZWWFNH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H24INOS/c1-6-7-8-9-10(2)11(15)14(5)12(3,4)13-16/h7-8,10H,6,9,16H2,1-5H3/b8-7-.
What are the key properties of 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium?
2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium has a molecular weight of 357.30 g/mol, XLogP of -0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-2-methylhept-4-enoyl]amino]propan-2-yliodanuidylsulfanium is sourced from PubChem (CID 163862147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).