N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate

C42H60Br2N2O8S2 — CID 162197937

IUPACN-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
SMILESCC(C)(C)S(=O)N=C1CC2(CCCCC2)Oc2ccc(Br)cc21.CCC1(NS(=O)C(C)(C)C)CC2(CCCCC2)Oc2ccc(Br)cc21.COC(C)=O.O=C=O
InChIInChI=1S/C20H30BrNO2S.C18H24BrNO2S.C3H6O2.CO2/c1-5-20(22-25(23)18(2,3)4)14-19(11-7-6-8-12-19)24-17-10-9-15(21)13-16(17)20;1-17(2,3)23(21)20-15-12-18(9-5-4-6-10-18)22-16-8-7-13(19)11-14(15)16;1-3(4)5-2;2-1-3/h9-10,13,22H,5-8,11-12,14H2,1-4H3;7-8,11H,4-6,9-10,12H2,1-3H3;1-2H3;
InChIKeyZREVDJREYAIDBO-UHFFFAOYSA-N
MW944.89 g/mol
LogP10.37
Rot. Bonds4

About N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate

N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate (PubChem CID 162197937) has the molecular formula C42H60Br2N2O8S2 and a molecular weight of 944.89 g/mol. Its IUPAC name is N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate.

Molecular Properties

Compound NameN-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
PubChem CID162197937
Molecular FormulaC42H60Br2N2O8S2
Molecular Weight944.89 g/mol
Exact Mass942.22
IUPAC NameN-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
SMILESCC(C)(C)S(=O)N=C1CC2(CCCCC2)Oc2ccc(Br)cc21.CCC1(NS(=O)C(C)(C)C)CC2(CCCCC2)Oc2ccc(Br)cc21.COC(C)=O.O=C=O
InChIInChI=1S/C20H30BrNO2S.C18H24BrNO2S.C3H6O2.CO2/c1-5-20(22-25(23)18(2,3)4)14-19(11-7-6-8-12-19)24-17-10-9-15(21)13-16(17)20;1-17(2,3)23(21)20-15-12-18(9-5-4-6-10-18)22-16-8-7-13(19)11-14(15)16;1-3(4)5-2;2-1-3/h9-10,13,22H,5-8,11-12,14H2,1-4H3;7-8,11H,4-6,9-10,12H2,1-3H3;1-2H3;
InChIKeyZREVDJREYAIDBO-UHFFFAOYSA-N
XLogP10.37
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.89
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate?
The IUPAC name of N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate (CID 162197937) is N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate.
What is the SMILES notation for N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate?
The canonical SMILES for N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate is CC(C)(C)S(=O)N=C1CC2(CCCCC2)Oc2ccc(Br)cc21.CCC1(NS(=O)C(C)(C)C)CC2(CCCCC2)Oc2ccc(Br)cc21.COC(C)=O.O=C=O.
What is the InChIKey of N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate?
The InChIKey is ZREVDJREYAIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2S.C18H24BrNO2S.C3H6O2.CO2/c1-5-20(22-25(23)18(2,3)4)14-19(11-7-6-8-12-19)24-17-10-9-15(21)13-16(17)20;1-17(2,3)23(21)20-15-12-18(9-5-4-6-10-18)22-16-8-7-13(19)11-14(15)16;1-3(4)5-2;2-1-3/h9-10,13,22H,5-8,11-12,14H2,1-4H3;7-8,11H,4-6,9-10,12H2,1-3H3;1-2H3;.
What are the key properties of N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate?
N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate has a molecular weight of 944.89 g/mol, XLogP of 10.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate is sourced from PubChem (CID 162197937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).