(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide

C12H18BrNO3S — CID 56641308

IUPAC(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCOC1(OC)C=C/C(=N\[S@](=O)C(C)(C)C)C(Br)=C1
InChIInChI=1S/C12H18BrNO3S/c1-11(2,3)18(15)14-10-6-7-12(16-4,17-5)8-9(10)13/h6-8H,1-5H3/b14-10+/t18-/m1/s1
InChIKeyUDCOWDJPNVWMTH-PMXLPMHFSA-N
MW336.25 g/mol
LogP2.73
Rot. Bonds3

About (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide

(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 56641308) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID56641308
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide
SMILESCOC1(OC)C=C/C(=N\[S@](=O)C(C)(C)C)C(Br)=C1
InChIInChI=1S/C12H18BrNO3S/c1-11(2,3)18(15)14-10-6-7-12(16-4,17-5)8-9(10)13/h6-8H,1-5H3/b14-10+/t18-/m1/s1
InChIKeyUDCOWDJPNVWMTH-PMXLPMHFSA-N
XLogP2.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide (CID 56641308) is (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide is COC1(OC)C=C/C(=N\[S@](=O)C(C)(C)C)C(Br)=C1.
What is the InChIKey of (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is UDCOWDJPNVWMTH-PMXLPMHFSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-11(2,3)18(15)14-10-6-7-12(16-4,17-5)8-9(10)13/h6-8H,1-5H3/b14-10+/t18-/m1/s1.
What are the key properties of (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide?
(NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 336.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-(2-bromo-4,4-dimethoxycyclohexa-2,5-dien-1-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 56641308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).