3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol

C15H18ClNO2S — CID 103706012

IUPAC3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
SMILESCOc1ccc2cc(CSC(C)C(C)O)c(Cl)nc2c1
InChIInChI=1S/C15H18ClNO2S/c1-9(18)10(2)20-8-12-6-11-4-5-13(19-3)7-14(11)17-15(12)16/h4-7,9-10,18H,8H2,1-3H3
InChIKeyKQPDNHLLGVSTKD-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.90
Rot. Bonds5

About 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol

3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol (PubChem CID 103706012) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
PubChem CID103706012
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
SMILESCOc1ccc2cc(CSC(C)C(C)O)c(Cl)nc2c1
InChIInChI=1S/C15H18ClNO2S/c1-9(18)10(2)20-8-12-6-11-4-5-13(19-3)7-14(11)17-15(12)16/h4-7,9-10,18H,8H2,1-3H3
InChIKeyKQPDNHLLGVSTKD-UHFFFAOYSA-N
XLogP3.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol (CID 103706012) is 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol is COc1ccc2cc(CSC(C)C(C)O)c(Cl)nc2c1.
What is the InChIKey of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol?
The InChIKey is KQPDNHLLGVSTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-9(18)10(2)20-8-12-6-11-4-5-13(19-3)7-14(11)17-15(12)16/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol?
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol has a molecular weight of 311.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 103706012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).