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'}

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

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Related Compounds

4-[4-(tert-butylsulfanylamino)-3,4-dihydro-2H-chromen-3-yl]oxan-4-ol
CID 167482660
(S)-N-[(3R)-3-(4-hydroxyoxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
CID 167482549
N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106300971
2,3-dihydro-1-benzofuran-3-ol
CID 585896
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-amine
CID 79219418
N-[[3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 79219918
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-yl]methanamine
CID 79229754
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320

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).