4-hydroxy-6-sulfanyloxane-2-carbaldehyde

C6H10O3S — CID 163884089

IUPAC4-hydroxy-6-sulfanyloxane-2-carbaldehyde
SMILESO=CC1CC(O)CC(S)O1
InChIInChI=1S/C6H10O3S/c7-3-5-1-4(8)2-6(10)9-5/h3-6,8,10H,1-2H2
InChIKeyPVUURSQFCYWTBC-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.02
Rot. Bonds1

About 4-hydroxy-6-sulfanyloxane-2-carbaldehyde

4-hydroxy-6-sulfanyloxane-2-carbaldehyde (PubChem CID 163884089) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-hydroxy-6-sulfanyloxane-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-6-sulfanyloxane-2-carbaldehyde
PubChem CID163884089
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-hydroxy-6-sulfanyloxane-2-carbaldehyde
SMILESO=CC1CC(O)CC(S)O1
InChIInChI=1S/C6H10O3S/c7-3-5-1-4(8)2-6(10)9-5/h3-6,8,10H,1-2H2
InChIKeyPVUURSQFCYWTBC-UHFFFAOYSA-N
XLogP-0.02
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-6-(chloromethyl)-4-hydroxyoxane-2-carbaldehyde
CID 175073383
4-hydroxyoxolane-2-carbaldehyde;methane
CID 174776878
(2S,4S,5S)-4-hydroxy-5-pentyloxolane-2-carbaldehyde
CID 42642816
(2R,4S,6R)-2-ethenyl-6-methyloxan-4-ol
CID 138966744
3,5-bis(sulfanyl)cyclohexan-1-ol
CID 87063690
cyclobutane-1,3-diol
CID 175518786
(4R)-4-aminooxolane-2-carbaldehyde
CID 174912093
formic acid;3-methylcyclobutan-1-ol
CID 175459565
oxirane-2-carbaldehyde;silane
CID 173157957
6-(6-ethenyl-7-methylidenephenalen-1-yl)oxy-4-hydroxyoxane-2-carbaldehyde
CID 142874859
2-(hydroxymethyl)-5-sulfanyloxolan-3-ol
CID 123868889
6-amino-4-hydroxypiperidine-2-carbaldehyde
CID 172767028

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-sulfanyloxane-2-carbaldehyde?
The IUPAC name of 4-hydroxy-6-sulfanyloxane-2-carbaldehyde (CID 163884089) is 4-hydroxy-6-sulfanyloxane-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-6-sulfanyloxane-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-6-sulfanyloxane-2-carbaldehyde is O=CC1CC(O)CC(S)O1.
What is the InChIKey of 4-hydroxy-6-sulfanyloxane-2-carbaldehyde?
The InChIKey is PVUURSQFCYWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-3-5-1-4(8)2-6(10)9-5/h3-6,8,10H,1-2H2.
What are the key properties of 4-hydroxy-6-sulfanyloxane-2-carbaldehyde?
4-hydroxy-6-sulfanyloxane-2-carbaldehyde has a molecular weight of 162.21 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-sulfanyloxane-2-carbaldehyde is sourced from PubChem (CID 163884089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).