tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

C16H22FNO3S — CID 175239297

IUPACtert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCOC(=O)C[C@@]1(N[S+]([O-])C(C)(C)C)CCc2cccc(F)c21
InChIInChI=1S/C16H22FNO3S/c1-15(2,3)22(20)18-16(10-13(19)21-4)9-8-11-6-5-7-12(17)14(11)16/h5-7,18H,8-10H2,1-4H3/t16-,22?/m0/s1
InChIKeyPHWSWDWDMOAESX-CISYCMJJSA-N
MW327.42 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (PubChem CID 175239297) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
PubChem CID175239297
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Nametert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCOC(=O)C[C@@]1(N[S+]([O-])C(C)(C)C)CCc2cccc(F)c21
InChIInChI=1S/C16H22FNO3S/c1-15(2,3)22(20)18-16(10-13(19)21-4)9-8-11-6-5-7-12(17)14(11)16/h5-7,18H,8-10H2,1-4H3/t16-,22?/m0/s1
InChIKeyPHWSWDWDMOAESX-CISYCMJJSA-N
XLogP2.58
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.58
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-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (CID 175239297) is tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is COC(=O)C[C@@]1(N[S+]([O-])C(C)(C)C)CCc2cccc(F)c21.
What is the InChIKey of tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The InChIKey is PHWSWDWDMOAESX-CISYCMJJSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-15(2,3)22(20)18-16(10-13(19)21-4)9-8-11-6-5-7-12(17)14(11)16/h5-7,18H,8-10H2,1-4H3/t16-,22?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium has a molecular weight of 327.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-7-fluoro-1-(2-methoxy-2-oxoethyl)-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175239297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).