tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium

C18H27NO4S — CID 174043705

IUPACtert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24?/m0/s1
InChIKeyNVGBADNYKVZGOK-RSOQWMNZSA-N
MW353.48 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium

tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium (PubChem CID 174043705) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium
PubChem CID174043705
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nametert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1
InChIInChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24?/m0/s1
InChIKeyNVGBADNYKVZGOK-RSOQWMNZSA-N
XLogP2.33
TPSA73.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium (CID 174043705) is tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC1c2ccccc2OC[C@@H]1C1(O)CCOCC1.
What is the InChIKey of tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium?
The InChIKey is NVGBADNYKVZGOK-RSOQWMNZSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-17(2,3)24(21)19-16-13-6-4-5-7-15(13)23-12-14(16)18(20)8-10-22-11-9-18/h4-7,14,16,19-20H,8-12H2,1-3H3/t14-,16?,24?/m0/s1.
What are the key properties of tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium has a molecular weight of 353.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174043705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).