tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium

C10H13FN2OS2 — CID 174056693

IUPACtert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(C#N)c(F)s1
InChIInChI=1S/C10H13FN2OS2/c1-10(2,3)16(14)13-6-8-4-7(5-12)9(11)15-8/h4,13H,6H2,1-3H3
InChIKeyGTRNJTCSQDWDHM-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium

tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium (PubChem CID 174056693) has the molecular formula C10H13FN2OS2 and a molecular weight of 260.36 g/mol. Its IUPAC name is tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium
PubChem CID174056693
Molecular FormulaC10H13FN2OS2
Molecular Weight260.36 g/mol
Exact Mass260.05
IUPAC Nametert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(C#N)c(F)s1
InChIInChI=1S/C10H13FN2OS2/c1-10(2,3)16(14)13-6-8-4-7(5-12)9(11)15-8/h4,13H,6H2,1-3H3
InChIKeyGTRNJTCSQDWDHM-UHFFFAOYSA-N
XLogP2.31
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium (CID 174056693) is tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1cc(C#N)c(F)s1.
What is the InChIKey of tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium?
The InChIKey is GTRNJTCSQDWDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS2/c1-10(2,3)16(14)13-6-8-4-7(5-12)9(11)15-8/h4,13H,6H2,1-3H3.
What are the key properties of tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium?
tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium has a molecular weight of 260.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-cyano-5-fluorothiophen-2-yl)methylamino]-oxidosulfanium is sourced from PubChem (CID 174056693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).