1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one

C7H8Cl2N2O3S — CID 73179524

IUPAC1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C7H8Cl2N2O3S/c8-6(9)5(12)4(11(13)14)7-10-2-1-3-15-7/h6,10H,1-3H2
InChIKeyXCIYSKYCCHNVBD-UHFFFAOYSA-N
MW271.12 g/mol
LogP1.53
Rot. Bonds3

About 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one

1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (PubChem CID 73179524) has the molecular formula C7H8Cl2N2O3S and a molecular weight of 271.12 g/mol. Its IUPAC name is 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
PubChem CID73179524
Molecular FormulaC7H8Cl2N2O3S
Molecular Weight271.12 g/mol
Exact Mass269.96
IUPAC Name1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)Cl
InChIInChI=1S/C7H8Cl2N2O3S/c8-6(9)5(12)4(11(13)14)7-10-2-1-3-15-7/h6,10H,1-3H2
InChIKeyXCIYSKYCCHNVBD-UHFFFAOYSA-N
XLogP1.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The IUPAC name of 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (CID 73179524) is 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.
What is the SMILES notation for 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The canonical SMILES for 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is O=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The InChIKey is XCIYSKYCCHNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O3S/c8-6(9)5(12)4(11(13)14)7-10-2-1-3-15-7/h6,10H,1-3H2.
What are the key properties of 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one has a molecular weight of 271.12 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is sourced from PubChem (CID 73179524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).