2-[tris(methylsulfanyl)methyl]quinoline

C13H15NS3 — CID 23583859

IUPAC2-[tris(methylsulfanyl)methyl]quinoline
SMILESCSC(SC)(SC)c1ccc2ccccc2n1
InChIInChI=1S/C13H15NS3/c1-15-13(16-2,17-3)12-9-8-10-6-4-5-7-11(10)14-12/h4-9H,1-3H3
InChIKeyGHISGOWSIIEHJT-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.43
Rot. Bonds4

About 2-[tris(methylsulfanyl)methyl]quinoline

2-[tris(methylsulfanyl)methyl]quinoline (PubChem CID 23583859) has the molecular formula C13H15NS3 and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-[tris(methylsulfanyl)methyl]quinoline.

Molecular Properties

Compound Name2-[tris(methylsulfanyl)methyl]quinoline
PubChem CID23583859
Molecular FormulaC13H15NS3
Molecular Weight281.47 g/mol
Exact Mass281.04
IUPAC Name2-[tris(methylsulfanyl)methyl]quinoline
SMILESCSC(SC)(SC)c1ccc2ccccc2n1
InChIInChI=1S/C13H15NS3/c1-15-13(16-2,17-3)12-9-8-10-6-4-5-7-11(10)14-12/h4-9H,1-3H3
InChIKeyGHISGOWSIIEHJT-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylquinoline;methane
CID 164995315
2-(2-phenylpropan-2-yl)quinoline
CID 151236236
2-methyl-2-quinolin-2-ylpropanal
CID 130025083
2-[2-chloro-4-(3-chloro-3-quinolin-2-ylbutyl)sulfanylbutan-2-yl]quinoline
CID 70533712
ethane;2-methylsulfanylquinoline
CID 123701465
ethane;methane;2-methylquinoline
CID 144748871
2-methylquinoline;naphthalene;hydrochloride
CID 175029103
2-(1-chloro-1-phenylpropyl)quinoline
CID 163213076
2-iodoquinoline
CID 159061150
silver quinolin-2-olate
CID 162166701
dichloroplatinum;bis(2-methylquinoline)
CID 50909727
3-benzyl-4-phenyl-3-quinolin-2-ylbutan-2-one
CID 10406546

Frequently Asked Questions

What is the IUPAC name of 2-[tris(methylsulfanyl)methyl]quinoline?
The IUPAC name of 2-[tris(methylsulfanyl)methyl]quinoline (CID 23583859) is 2-[tris(methylsulfanyl)methyl]quinoline.
What is the SMILES notation for 2-[tris(methylsulfanyl)methyl]quinoline?
The canonical SMILES for 2-[tris(methylsulfanyl)methyl]quinoline is CSC(SC)(SC)c1ccc2ccccc2n1.
What is the InChIKey of 2-[tris(methylsulfanyl)methyl]quinoline?
The InChIKey is GHISGOWSIIEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS3/c1-15-13(16-2,17-3)12-9-8-10-6-4-5-7-11(10)14-12/h4-9H,1-3H3.
What are the key properties of 2-[tris(methylsulfanyl)methyl]quinoline?
2-[tris(methylsulfanyl)methyl]quinoline has a molecular weight of 281.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tris(methylsulfanyl)methyl]quinoline is sourced from PubChem (CID 23583859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).