tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium

C12H20F2N2OS — CID 174145795

IUPACtert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](C#N)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9-,10+,18?/m0/s1
InChIKeyLBRRZBYRBKWYRM-XMUKYGHISA-N
MW278.37 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium

tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium (PubChem CID 174145795) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium
PubChem CID174145795
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nametert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](C#N)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9-,10+,18?/m0/s1
InChIKeyLBRRZBYRBKWYRM-XMUKYGHISA-N
XLogP2.76
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium (CID 174145795) is tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](C#N)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium?
The InChIKey is LBRRZBYRBKWYRM-XMUKYGHISA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-11(2,3)18(17)16-10(8-15)9-5-4-6-12(13,14)7-9/h9-10,16H,4-7H2,1-3H3/t9-,10+,18?/m0/s1.
What are the key properties of tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium has a molecular weight of 278.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(S)-cyano-[(1S)-3,3-difluorocyclohexyl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 174145795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).