tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium

C10H17NO3S — CID 174107664

IUPACtert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](CO)c1ccco1
InChIInChI=1S/C10H17NO3S/c1-10(2,3)15(13)11-8(7-12)9-5-4-6-14-9/h4-6,8,11-12H,7H2,1-3H3/t8-,15?/m0/s1
InChIKeyPVDSXJNSSXYMJR-CYQMCQFNSA-N
MW231.32 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium (PubChem CID 174107664) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium
PubChem CID174107664
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Nametert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](CO)c1ccco1
InChIInChI=1S/C10H17NO3S/c1-10(2,3)15(13)11-8(7-12)9-5-4-6-14-9/h4-6,8,11-12H,7H2,1-3H3/t8-,15?/m0/s1
InChIKeyPVDSXJNSSXYMJR-CYQMCQFNSA-N
XLogP1.36
TPSA68.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium
CID 174107616
2-(1-cyclopropylethylamino)-2-(furan-2-yl)ethanol
CID 115677419
N-[1-(furan-2-yl)-2-hydroxyethyl]-2-methylprop-2-enamide
CID 178173933
(2S)-2-[1-(furan-2-yl)propylamino]butan-1-ol
CID 104980626
2-(furan-2-yl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 133491943
3-amino-3-(furan-2-yl)-2,2-dimethylpropan-1-ol
CID 130059387
1-(furan-2-yl)-N,4,4-trimethylpentan-1-amine
CID 62717492
(2S)-2-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-2-(furan-2-yl)ethanol
CID 97224225
tert-butyl 2-[1-(furan-2-yl)propylamino]acetate
CID 81463030
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
2-[(3,4-dimethylcyclohexyl)amino]-2-(furan-2-yl)ethanol
CID 75509295
1-(furan-2-yl)-3,4,4-trimethyl-N-propylpentan-1-amine
CID 63833258

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium (CID 174107664) is tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](CO)c1ccco1.
What is the InChIKey of tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium?
The InChIKey is PVDSXJNSSXYMJR-CYQMCQFNSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,3)15(13)11-8(7-12)9-5-4-6-14-9/h4-6,8,11-12H,7H2,1-3H3/t8-,15?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium has a molecular weight of 231.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-(furan-2-yl)-2-hydroxyethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174107664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).