1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one

C19H17Cl2NO3S — CID 88706822

IUPAC1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
SMILESClc1ccccc1Cl.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C13H13NO3S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-5-3-1-2-4-6(5)8/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H
InChIKeyCVLGGMZMKCTHRA-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.70
Rot. Bonds5

About 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one

1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one (PubChem CID 88706822) has the molecular formula C19H17Cl2NO3S and a molecular weight of 410.32 g/mol. Its IUPAC name is 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
PubChem CID88706822
Molecular FormulaC19H17Cl2NO3S
Molecular Weight410.32 g/mol
Exact Mass409.03
IUPAC Name1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one
SMILESClc1ccccc1Cl.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C13H13NO3S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-5-3-1-2-4-6(5)8/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H
InChIKeyCVLGGMZMKCTHRA-UHFFFAOYSA-N
XLogP4.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.70
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 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The IUPAC name of 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one (CID 88706822) is 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one.
What is the SMILES notation for 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The canonical SMILES for 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one is Clc1ccccc1Cl.O=S=CCCCOc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
The InChIKey is CVLGGMZMKCTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)17-7-1-2-8-18-16;7-5-3-1-2-4-6(5)8/h3-6,8-9H,1-2,7H2,(H,14,15);1-4H.
What are the key properties of 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one?
1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one has a molecular weight of 410.32 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobenzene;6-(4-sulfinylbutoxy)-1H-quinolin-2-one is sourced from PubChem (CID 88706822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).