oxan-4-ylmethanesulfinic acid

C6H12O3S — CID 115012984

IUPACoxan-4-ylmethanesulfinic acid
SMILESO=S(O)CC1CCOCC1
InChIInChI=1S/C6H12O3S/c7-10(8)5-6-1-3-9-4-2-6/h6H,1-5H2,(H,7,8)
InChIKeyDZZTWMJIFHUBHR-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.63
Rot. Bonds2

About oxan-4-ylmethanesulfinic acid

oxan-4-ylmethanesulfinic acid (PubChem CID 115012984) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is oxan-4-ylmethanesulfinic acid.

Molecular Properties

Compound Nameoxan-4-ylmethanesulfinic acid
PubChem CID115012984
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameoxan-4-ylmethanesulfinic acid
SMILESO=S(O)CC1CCOCC1
InChIInChI=1S/C6H12O3S/c7-10(8)5-6-1-3-9-4-2-6/h6H,1-5H2,(H,7,8)
InChIKeyDZZTWMJIFHUBHR-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;cyclopropylmethanesulfinic acid;hydride
CID 174898426
oxan-4-ylmethanol
CID 2773573
1-(3-aminocyclobutyl)-2-(oxan-4-yl)ethanone
CID 157249668
1-(oxan-4-ylmethylsulfinyl)butan-2-amine
CID 81189051
2,9-dioxaspiro[5.5]undecan-3-ylmethanesulfinic acid
CID 165450506
1-(7-bicyclo[4.1.0]heptanyl)-2-(oxan-4-yl)ethanone
CID 114969184
1-(3-oxabicyclo[3.1.0]hexan-6-yl)-2-(oxan-4-yl)ethanone
CID 130764012
3-(oxan-4-ylmethylsulfinyl)aniline
CID 81180730
4-[[(S)-(4-phenylphenyl)methylsulfinyl]methyl]oxane
CID 97243520
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
oxan-4-ylmethyl carbamate
CID 134587773

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethanesulfinic acid?
The IUPAC name of oxan-4-ylmethanesulfinic acid (CID 115012984) is oxan-4-ylmethanesulfinic acid.
What is the SMILES notation for oxan-4-ylmethanesulfinic acid?
The canonical SMILES for oxan-4-ylmethanesulfinic acid is O=S(O)CC1CCOCC1.
What is the InChIKey of oxan-4-ylmethanesulfinic acid?
The InChIKey is DZZTWMJIFHUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c7-10(8)5-6-1-3-9-4-2-6/h6H,1-5H2,(H,7,8).
What are the key properties of oxan-4-ylmethanesulfinic acid?
oxan-4-ylmethanesulfinic acid has a molecular weight of 164.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethanesulfinic acid is sourced from PubChem (CID 115012984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).