N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide

C21H30BrNO2S — CID 131741307

IUPACN-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
SMILESC=CC1(NS(=O)C(C)(C)C)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C21H30BrNO2S/c1-6-21(23-26(24)19(2,3)4)18-13-16(22)8-7-15(18)14-20(21)11-9-17(25-5)10-12-20/h6-8,13,17,23H,1,9-12,14H2,2-5H3
InChIKeyYPQGVQZRXMMQBN-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.01
Rot. Bonds4

About N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide

N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide (PubChem CID 131741307) has the molecular formula C21H30BrNO2S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
PubChem CID131741307
Molecular FormulaC21H30BrNO2S
Molecular Weight440.45 g/mol
Exact Mass439.12
IUPAC NameN-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
SMILESC=CC1(NS(=O)C(C)(C)C)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C21H30BrNO2S/c1-6-21(23-26(24)19(2,3)4)18-13-16(22)8-7-15(18)14-20(21)11-9-17(25-5)10-12-20/h6-8,13,17,23H,1,9-12,14H2,2-5H3
InChIKeyYPQGVQZRXMMQBN-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide?
The IUPAC name of N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide (CID 131741307) is N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide is C=CC1(NS(=O)C(C)(C)C)c2cc(Br)ccc2CC12CCC(OC)CC2.
What is the InChIKey of N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide?
The InChIKey is YPQGVQZRXMMQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrNO2S/c1-6-21(23-26(24)19(2,3)4)18-13-16(22)8-7-15(18)14-20(21)11-9-17(25-5)10-12-20/h6-8,13,17,23H,1,9-12,14H2,2-5H3.
What are the key properties of N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide?
N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide has a molecular weight of 440.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).