butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide

C13H23IN2O4S2 — CID 21416565

IUPACbutyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide
SMILESCCCC[S+](C)CCOC(=O)/C(=C1/NCCCS1)[N+](=O)[O-].[I-]
InChIInChI=1S/C13H22N2O4S2.HI/c1-3-4-9-21(2)10-7-19-13(16)11(15(17)18)12-14-6-5-8-20-12;/h3-10H2,1-2H3;1H
InChIKeyKUCCJIUGDZZSPX-UHFFFAOYSA-N
MW462.38 g/mol
LogP-1.25
Rot. Bonds8

About butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide

butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide (PubChem CID 21416565) has the molecular formula C13H23IN2O4S2 and a molecular weight of 462.38 g/mol. Its IUPAC name is butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide.

Molecular Properties

Compound Namebutyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide
PubChem CID21416565
Molecular FormulaC13H23IN2O4S2
Molecular Weight462.38 g/mol
Exact Mass462.01
IUPAC Namebutyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide
SMILESCCCC[S+](C)CCOC(=O)/C(=C1/NCCCS1)[N+](=O)[O-].[I-]
InChIInChI=1S/C13H22N2O4S2.HI/c1-3-4-9-21(2)10-7-19-13(16)11(15(17)18)12-14-6-5-8-20-12;/h3-10H2,1-2H3;1H
InChIKeyKUCCJIUGDZZSPX-UHFFFAOYSA-N
XLogP-1.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide?
The IUPAC name of butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide (CID 21416565) is butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide.
What is the SMILES notation for butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide?
The canonical SMILES for butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide is CCCC[S+](C)CCOC(=O)/C(=C1/NCCCS1)[N+](=O)[O-].[I-].
What is the InChIKey of butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide?
The InChIKey is KUCCJIUGDZZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2.HI/c1-3-4-9-21(2)10-7-19-13(16)11(15(17)18)12-14-6-5-8-20-12;/h3-10H2,1-2H3;1H.
What are the key properties of butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide?
butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide has a molecular weight of 462.38 g/mol, XLogP of -1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-[2-[(2E)-2-nitro-2-(1,3-thiazinan-2-ylidene)acetyl]oxyethyl]sulfanium iodide is sourced from PubChem (CID 21416565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).