2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole

C23H17NOS — CID 142724340

IUPAC2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole
SMILESCS(=O)c1ccccc1-c1cc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C23H17NOS/c1-26(25)22-13-7-6-12-19(22)21-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)23(20)24-21/h2-14,24H,1H3
InChIKeyLDZAYZMRZOZPLG-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.88
Rot. Bonds2

About 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole

2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole (PubChem CID 142724340) has the molecular formula C23H17NOS and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole.

Molecular Properties

Compound Name2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole
PubChem CID142724340
Molecular FormulaC23H17NOS
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Name2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole
SMILESCS(=O)c1ccccc1-c1cc2c3ccccc3c3ccccc3c2[nH]1
InChIInChI=1S/C23H17NOS/c1-26(25)22-13-7-6-12-19(22)21-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)23(20)24-21/h2-14,24H,1H3
InChIKeyLDZAYZMRZOZPLG-UHFFFAOYSA-N
XLogP5.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(2-methylsulfinylphenyl)benzene
CID 67317752
4,9-diphenyl-3,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,7(11),8,12,14-heptaene
CID 164666039
2-perylen-3-yl-1H-phenanthro[9,10-b]pyrrole
CID 170135140
2-naphthalen-2-yl-1H-phenanthro[9,10-b]pyrrole
CID 170135047
4-methylsulfinylnaphthalen-1-amine
CID 130018058
2-(2-chlorophenyl)-5-methyl-3H-pyrrolo[2,3-c]quinolin-4-one
CID 72546975
9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene
CID 58835648
6-methyl-4-[4-(2-methylsulfinylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168585767
9-methylsulfinylanthracene
CID 10847646
ethane;1-methyl-2-methylsulfinylbenzene
CID 143887984
1-iodo-2-methylsulfinylbenzene
CID 53256675
2-chloro-4-(2-methylsulfinylphenyl)-7-phenylquinazoline
CID 134601826

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole?
The IUPAC name of 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole (CID 142724340) is 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole.
What is the SMILES notation for 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole?
The canonical SMILES for 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole is CS(=O)c1ccccc1-c1cc2c3ccccc3c3ccccc3c2[nH]1.
What is the InChIKey of 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole?
The InChIKey is LDZAYZMRZOZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NOS/c1-26(25)22-13-7-6-12-19(22)21-14-20-17-10-3-2-8-15(17)16-9-4-5-11-18(16)23(20)24-21/h2-14,24H,1H3.
What are the key properties of 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole?
2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole has a molecular weight of 355.46 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfinylphenyl)-1H-phenanthro[9,10-b]pyrrole is sourced from PubChem (CID 142724340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).