3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol

C15H18ClNO2S — CID 66105033

IUPAC3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc2cc(CSC(C)CCO)c(Cl)nc2c1
InChIInChI=1S/C15H18ClNO2S/c1-10(5-6-18)20-9-12-7-11-3-4-13(19-2)8-14(11)17-15(12)16/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyCNHLIPRVXQWEMJ-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.90
Rot. Bonds6

About 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol

3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol (PubChem CID 66105033) 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-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
PubChem CID66105033
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc2cc(CSC(C)CCO)c(Cl)nc2c1
InChIInChI=1S/C15H18ClNO2S/c1-10(5-6-18)20-9-12-7-11-3-4-13(19-2)8-14(11)17-15(12)16/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyCNHLIPRVXQWEMJ-UHFFFAOYSA-N
XLogP3.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
3-[[7-methoxy-2-(methylamino)quinolin-3-yl]methylsulfanyl]butan-2-ol
CID 107771944
3-[(2-aminoquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66136862
(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
CID 10265756
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 60626041
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
(2-amino-7-methoxyquinolin-3-yl)methanol
CID 62194670
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
CID 66234728
2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
CID 4736776

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol (CID 66105033) is 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol is COc1ccc2cc(CSC(C)CCO)c(Cl)nc2c1.
What is the InChIKey of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol?
The InChIKey is CNHLIPRVXQWEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-10(5-6-18)20-9-12-7-11-3-4-13(19-2)8-14(11)17-15(12)16/h3-4,7-8,10,18H,5-6,9H2,1-2H3.
What are the key properties of 3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol?
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol has a molecular weight of 311.83 g/mol, XLogP of 3.90, 6 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-1-ol is sourced from PubChem (CID 66105033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).