3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol

C31H26N2O2S — CID 88884173

IUPAC3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2
InChIInChI=1S/C31H26N2O2S/c1-30(2)26-10-6-7-11-27(26)33(20-21-12-14-23(15-13-21)22-8-4-3-5-9-22)31(30)17-16-24-18-25(32-34)19-28(36)29(24)35-31/h3-19,36H,20H2,1-2H3
InChIKeySXLUZAYWYFVYND-UHFFFAOYSA-N
MW490.63 g/mol
LogP8.14
Rot. Bonds4

About 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol

3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol (PubChem CID 88884173) has the molecular formula C31H26N2O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol.

Molecular Properties

Compound Name3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol
PubChem CID88884173
Molecular FormulaC31H26N2O2S
Molecular Weight490.63 g/mol
Exact Mass490.17
IUPAC Name3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2
InChIInChI=1S/C31H26N2O2S/c1-30(2)26-10-6-7-11-27(26)33(20-21-12-14-23(15-13-21)22-8-4-3-5-9-22)31(30)17-16-24-18-25(32-34)19-28(36)29(24)35-31/h3-19,36H,20H2,1-2H3
InChIKeySXLUZAYWYFVYND-UHFFFAOYSA-N
XLogP8.14
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol?
The IUPAC name of 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol (CID 88884173) is 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol.
What is the SMILES notation for 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol?
The canonical SMILES for 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol is CC1(C)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2.
What is the InChIKey of 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol?
The InChIKey is SXLUZAYWYFVYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2S/c1-30(2)26-10-6-7-11-27(26)33(20-21-12-14-23(15-13-21)22-8-4-3-5-9-22)31(30)17-16-24-18-25(32-34)19-28(36)29(24)35-31/h3-19,36H,20H2,1-2H3.
What are the key properties of 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol?
3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol has a molecular weight of 490.63 g/mol, XLogP of 8.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitroso-1'-[(4-phenylphenyl)methyl]spiro[chromene-2,2'-indole]-8-thiol is sourced from PubChem (CID 88884173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).