2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid

C10H23NO6S2 — CID 71436010

IUPAC2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCOC1CCCCO1
InChIInChI=1S/C10H21NO2S.H2O4S/c14-9-6-11-5-3-8-13-10-4-1-2-7-12-10;1-5(2,3)4/h10-11,14H,1-9H2;(H2,1,2,3,4)
InChIKeyRMFSCQVVDSPLKO-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.79
Rot. Bonds7

About 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid

2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid (PubChem CID 71436010) has the molecular formula C10H23NO6S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid
PubChem CID71436010
Molecular FormulaC10H23NO6S2
Molecular Weight317.43 g/mol
Exact Mass317.10
IUPAC Name2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid
SMILESO=S(=O)(O)O.SCCNCCCOC1CCCCO1
InChIInChI=1S/C10H21NO2S.H2O4S/c14-9-6-11-5-3-8-13-10-4-1-2-7-12-10;1-5(2,3)4/h10-11,14H,1-9H2;(H2,1,2,3,4)
InChIKeyRMFSCQVVDSPLKO-UHFFFAOYSA-N
XLogP0.79
TPSA105.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
CID 171652278
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(12-bromododecoxy)oxane
CID 11078592
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
N-ethyl-2-(oxan-2-yloxy)ethanamine
CID 14435554
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-(12-chlorododecoxy)oxane
CID 14014573

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid (CID 71436010) is 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid is O=S(=O)(O)O.SCCNCCCOC1CCCCO1.
What is the InChIKey of 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid?
The InChIKey is RMFSCQVVDSPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S.H2O4S/c14-9-6-11-5-3-8-13-10-4-1-2-7-12-10;1-5(2,3)4/h10-11,14H,1-9H2;(H2,1,2,3,4).
What are the key properties of 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid?
2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid has a molecular weight of 317.43 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yloxy)propylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 71436010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).