2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol

C29H26F4N4O2S3 — CID 167664911

IUPAC2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol
SMILESFc1cccc(F)n1.Fc1cccc(SCc2ccccc2)n1.NS(=O)(=O)c1cccc(F)n1.SCc1ccccc1
InChIInChI=1S/C12H10FNS.C7H8S.C5H3F2N.C5H5FN2O2S/c13-11-7-4-8-12(14-11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-2-1-3-5(7)8-4;6-4-2-1-3-5(8-4)11(7,9)10/h1-8H,9H2;1-5,8H,6H2;1-3H;1-3H,(H2,7,9,10)
InChIKeySMHRTAPOIRUPEM-UHFFFAOYSA-N
MW634.75 g/mol
LogP6.86
Rot. Bonds5

About 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol

2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol (PubChem CID 167664911) has the molecular formula C29H26F4N4O2S3 and a molecular weight of 634.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol.

Molecular Properties

Compound Name2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol
PubChem CID167664911
Molecular FormulaC29H26F4N4O2S3
Molecular Weight634.75 g/mol
Exact Mass634.12
IUPAC Name2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol
SMILESFc1cccc(F)n1.Fc1cccc(SCc2ccccc2)n1.NS(=O)(=O)c1cccc(F)n1.SCc1ccccc1
InChIInChI=1S/C12H10FNS.C7H8S.C5H3F2N.C5H5FN2O2S/c13-11-7-4-8-12(14-11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-2-1-3-5(7)8-4;6-4-2-1-3-5(8-4)11(7,9)10/h1-8H,9H2;1-5,8H,6H2;1-3H;1-3H,(H2,7,9,10)
InChIKeySMHRTAPOIRUPEM-UHFFFAOYSA-N
XLogP6.86
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-6-(2,4-difluorophenoxy)pyridine
CID 91585755
4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
CID 71584328
6-benzylsulfanyl-2-chloropyridin-3-amine
CID 177315532
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]benzenesulfonamide
CID 18463782
(6-benzylsulfanyl-2-methyl-3-pyridinyl)methanamine
CID 102546182
4-benzylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 157209336
4-benzylsulfanyl-2-chloropyrimidine
CID 51033897
(1S)-1-(6-benzylsulfanyl-2-methyl-3-pyridinyl)propan-1-amine
CID 124502443
(6-fluoro-2-pyridinyl) thiohypochlorite
CID 123544589
6-benzylsulfanyl-5-ethylpyrimidin-4-amine
CID 80884151
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
[2-amino-6-[(4-phenylphenyl)methylsulfanyl]-3-pyridinyl] carbamate
CID 146301782

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol?
The IUPAC name of 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol (CID 167664911) is 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol.
What is the SMILES notation for 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol?
The canonical SMILES for 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol is Fc1cccc(F)n1.Fc1cccc(SCc2ccccc2)n1.NS(=O)(=O)c1cccc(F)n1.SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol?
The InChIKey is SMHRTAPOIRUPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNS.C7H8S.C5H3F2N.C5H5FN2O2S/c13-11-7-4-8-12(14-11)15-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-2-1-3-5(7)8-4;6-4-2-1-3-5(8-4)11(7,9)10/h1-8H,9H2;1-5,8H,6H2;1-3H;1-3H,(H2,7,9,10).
What are the key properties of 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol?
2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol has a molecular weight of 634.75 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-fluoropyridine;2,6-difluoropyridine;6-fluoropyridine-2-sulfonamide;phenylmethanethiol is sourced from PubChem (CID 167664911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).