(8-fluoro-2-methylquinolin-4-yl)methanethiol

C11H10FNS — CID 82448814

IUPAC(8-fluoro-2-methylquinolin-4-yl)methanethiol
SMILESCc1cc(CS)c2cccc(F)c2n1
InChIInChI=1S/C11H10FNS/c1-7-5-8(6-14)9-3-2-4-10(12)11(9)13-7/h2-5,14H,6H2,1H3
InChIKeyCYBXWXZSWJVXCK-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.11
Rot. Bonds1

About (8-fluoro-2-methylquinolin-4-yl)methanethiol

(8-fluoro-2-methylquinolin-4-yl)methanethiol (PubChem CID 82448814) has the molecular formula C11H10FNS and a molecular weight of 207.27 g/mol. Its IUPAC name is (8-fluoro-2-methylquinolin-4-yl)methanethiol.

Molecular Properties

Compound Name(8-fluoro-2-methylquinolin-4-yl)methanethiol
PubChem CID82448814
Molecular FormulaC11H10FNS
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name(8-fluoro-2-methylquinolin-4-yl)methanethiol
SMILESCc1cc(CS)c2cccc(F)c2n1
InChIInChI=1S/C11H10FNS/c1-7-5-8(6-14)9-3-2-4-10(12)11(9)13-7/h2-5,14H,6H2,1H3
InChIKeyCYBXWXZSWJVXCK-UHFFFAOYSA-N
XLogP3.11
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-2-methylquinolin-4-yl)methanethiol?
The IUPAC name of (8-fluoro-2-methylquinolin-4-yl)methanethiol (CID 82448814) is (8-fluoro-2-methylquinolin-4-yl)methanethiol.
What is the SMILES notation for (8-fluoro-2-methylquinolin-4-yl)methanethiol?
The canonical SMILES for (8-fluoro-2-methylquinolin-4-yl)methanethiol is Cc1cc(CS)c2cccc(F)c2n1.
What is the InChIKey of (8-fluoro-2-methylquinolin-4-yl)methanethiol?
The InChIKey is CYBXWXZSWJVXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNS/c1-7-5-8(6-14)9-3-2-4-10(12)11(9)13-7/h2-5,14H,6H2,1H3.
What are the key properties of (8-fluoro-2-methylquinolin-4-yl)methanethiol?
(8-fluoro-2-methylquinolin-4-yl)methanethiol has a molecular weight of 207.27 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-2-methylquinolin-4-yl)methanethiol is sourced from PubChem (CID 82448814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).