4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene

C26H23NO3S — CID 88755312

IUPAC4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene
SMILESCc1cc(=O)[nH]c2ccc(OCCCC=S=O)cc12.c1ccc(-c2ccc3cc2-3)cc1
InChIInChI=1S/C14H15NO3S.C12H8/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)18-6-2-3-7-19-17;1-2-4-9(5-3-1)11-7-6-10-8-12(10)11/h4-5,7-9H,2-3,6H2,1H3,(H,15,16);1-8H
InChIKeyDTTZWEZQNAJVQI-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.34
Rot. Bonds6

About 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene

4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene (PubChem CID 88755312) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene.

Molecular Properties

Compound Name4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene
PubChem CID88755312
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene
SMILESCc1cc(=O)[nH]c2ccc(OCCCC=S=O)cc12.c1ccc(-c2ccc3cc2-3)cc1
InChIInChI=1S/C14H15NO3S.C12H8/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)18-6-2-3-7-19-17;1-2-4-9(5-3-1)11-7-6-10-8-12(10)11/h4-5,7-9H,2-3,6H2,1H3,(H,15,16);1-8H
InChIKeyDTTZWEZQNAJVQI-UHFFFAOYSA-N
XLogP5.34
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene?
The IUPAC name of 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene (CID 88755312) is 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene.
What is the SMILES notation for 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene?
The canonical SMILES for 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene is Cc1cc(=O)[nH]c2ccc(OCCCC=S=O)cc12.c1ccc(-c2ccc3cc2-3)cc1.
What is the InChIKey of 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene?
The InChIKey is DTTZWEZQNAJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S.C12H8/c1-10-8-14(16)15-13-5-4-11(9-12(10)13)18-6-2-3-7-19-17;1-2-4-9(5-3-1)11-7-6-10-8-12(10)11/h4-5,7-9H,2-3,6H2,1H3,(H,15,16);1-8H.
What are the key properties of 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene?
4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene has a molecular weight of 429.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-sulfinylbutoxy)-1H-quinolin-2-one;2-phenylbicyclo[3.1.0]hexa-1,3,5-triene is sourced from PubChem (CID 88755312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).