tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium

C19H29F2NO3S — CID 173465523

IUPACtert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium
SMILESCC1OC(C(C)(C)CC[C@H](N[S+]([O-])C(C)(C)C)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C19H29F2NO3S/c1-12-24-17(25-12)19(5,6)8-7-16(22-26(23)18(2,3)4)13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-6H3/t12?,16-,17?,26?/m0/s1
InChIKeyMRTLRSKRPJRNKQ-CTQAMBJPSA-N
MW389.51 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium (PubChem CID 173465523) has the molecular formula C19H29F2NO3S and a molecular weight of 389.51 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium
PubChem CID173465523
Molecular FormulaC19H29F2NO3S
Molecular Weight389.51 g/mol
Exact Mass389.18
IUPAC Nametert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium
SMILESCC1OC(C(C)(C)CC[C@H](N[S+]([O-])C(C)(C)C)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C19H29F2NO3S/c1-12-24-17(25-12)19(5,6)8-7-16(22-26(23)18(2,3)4)13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-6H3/t12?,16-,17?,26?/m0/s1
InChIKeyMRTLRSKRPJRNKQ-CTQAMBJPSA-N
XLogP4.58
TPSA53.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.58
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)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium (CID 173465523) is tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium is CC1OC(C(C)(C)CC[C@H](N[S+]([O-])C(C)(C)C)c2cc(F)cc(F)c2)O1.
What is the InChIKey of tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium?
The InChIKey is MRTLRSKRPJRNKQ-CTQAMBJPSA-N. The full InChI is InChI=1S/C19H29F2NO3S/c1-12-24-17(25-12)19(5,6)8-7-16(22-26(23)18(2,3)4)13-9-14(20)11-15(21)10-13/h9-12,16-17,22H,7-8H2,1-6H3/t12?,16-,17?,26?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium has a molecular weight of 389.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium is sourced from PubChem (CID 173465523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).