[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine

C7H17NO4S — CID 144515048

IUPAC[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
SMILESCC1(C)OC(CO)C(CO)O1.NS
InChIInChI=1S/C7H14O4.H3NS/c1-7(2)10-5(3-8)6(4-9)11-7;1-2/h5-6,8-9H,3-4H2,1-2H3;2H,1H2
InChIKeyQOMPBEGFHASHLK-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.72
Rot. Bonds2

About [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine

[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine (PubChem CID 144515048) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
PubChem CID144515048
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
SMILESCC1(C)OC(CO)C(CO)O1.NS
InChIInChI=1S/C7H14O4.H3NS/c1-7(2)10-5(3-8)6(4-9)11-7;1-2/h5-6,8-9H,3-4H2,1-2H3;2H,1H2
InChIKeyQOMPBEGFHASHLK-UHFFFAOYSA-N
XLogP-0.72
TPSA84.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]methanol
CID 14191868
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]methanol
CID 11217670
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 15283501
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine?
The IUPAC name of [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine (CID 144515048) is [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine.
What is the SMILES notation for [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine?
The canonical SMILES for [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine is CC1(C)OC(CO)C(CO)O1.NS.
What is the InChIKey of [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine?
The InChIKey is QOMPBEGFHASHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4.H3NS/c1-7(2)10-5(3-8)6(4-9)11-7;1-2/h5-6,8-9H,3-4H2,1-2H3;2H,1H2.
What are the key properties of [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine?
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine has a molecular weight of 211.28 g/mol, XLogP of -0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine is sourced from PubChem (CID 144515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).