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

C7H8Cl2N2O3S — CID 13251689

IUPAC(3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(/C(=C1\NCCCS1)[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/b7-4-
InChIKeyXCIYSKYCCHNVBD-DAXSKMNVSA-N
MW271.12 g/mol
LogP1.53
Rot. Bonds3

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

(3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (PubChem CID 13251689) has the molecular formula C7H8Cl2N2O3S and a molecular weight of 271.12 g/mol. Its IUPAC name is (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
PubChem CID13251689
Molecular FormulaC7H8Cl2N2O3S
Molecular Weight271.12 g/mol
Exact Mass269.96
IUPAC Name(3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(/C(=C1\NCCCS1)[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/b7-4-
InChIKeyXCIYSKYCCHNVBD-DAXSKMNVSA-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 (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (CID 13251689) is (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is O=C(/C(=C1\NCCCS1)[N+](=O)[O-])C(Cl)Cl.
What is the InChIKey of (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The InChIKey is XCIYSKYCCHNVBD-DAXSKMNVSA-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/b7-4-.
What are the key properties of (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
(3Z)-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 (3Z)-1,1-dichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is sourced from PubChem (CID 13251689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).