3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate

C9H13IN2O4S — CID 88825605

IUPAC3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate
SMILESO=C(OCCCI)C(=C1NCCCS1)[N+](=O)[O-]
InChIInChI=1S/C9H13IN2O4S/c10-3-1-5-16-9(13)7(12(14)15)8-11-4-2-6-17-8/h11H,1-6H2
InChIKeyHPQVXAUQPVZDDJ-UHFFFAOYSA-N
MW372.18 g/mol
LogP1.53
Rot. Bonds5

About 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate

3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate (PubChem CID 88825605) has the molecular formula C9H13IN2O4S and a molecular weight of 372.18 g/mol. Its IUPAC name is 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate.

Molecular Properties

Compound Name3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate
PubChem CID88825605
Molecular FormulaC9H13IN2O4S
Molecular Weight372.18 g/mol
Exact Mass371.96
IUPAC Name3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate
SMILESO=C(OCCCI)C(=C1NCCCS1)[N+](=O)[O-]
InChIInChI=1S/C9H13IN2O4S/c10-3-1-5-16-9(13)7(12(14)15)8-11-4-2-6-17-8/h11H,1-6H2
InChIKeyHPQVXAUQPVZDDJ-UHFFFAOYSA-N
XLogP1.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate?
The IUPAC name of 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate (CID 88825605) is 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate.
What is the SMILES notation for 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate?
The canonical SMILES for 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate is O=C(OCCCI)C(=C1NCCCS1)[N+](=O)[O-].
What is the InChIKey of 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate?
The InChIKey is HPQVXAUQPVZDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O4S/c10-3-1-5-16-9(13)7(12(14)15)8-11-4-2-6-17-8/h11H,1-6H2.
What are the key properties of 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate?
3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate has a molecular weight of 372.18 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl 2-nitro-2-(1,3-thiazinan-2-ylidene)acetate is sourced from PubChem (CID 88825605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).