3-hydroxysulfanyl-2-methylpropanal

C4H8O2S — CID 160875759

IUPAC3-hydroxysulfanyl-2-methylpropanal
SMILESCC(C=O)CSO
InChIInChI=1S/C4H8O2S/c1-4(2-5)3-7-6/h2,4,6H,3H2,1H3
InChIKeySMJGNSSWAWIORX-UHFFFAOYSA-N
MW120.17 g/mol
LogP1.03
Rot. Bonds3

About 3-hydroxysulfanyl-2-methylpropanal

3-hydroxysulfanyl-2-methylpropanal (PubChem CID 160875759) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 3-hydroxysulfanyl-2-methylpropanal.

Molecular Properties

Compound Name3-hydroxysulfanyl-2-methylpropanal
PubChem CID160875759
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name3-hydroxysulfanyl-2-methylpropanal
SMILESCC(C=O)CSO
InChIInChI=1S/C4H8O2S/c1-4(2-5)3-7-6/h2,4,6H,3H2,1H3
InChIKeySMJGNSSWAWIORX-UHFFFAOYSA-N
XLogP1.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
triethyl-(2-methyl-3-oxopropyl)azanium
CID 89178971
3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanal
CID 123838879
2-methyl-3-[(2-methyl-3-oxopropyl)diazenyl]propanal
CID 54470373
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
2,4,5-trimethylhexanal
CID 21437617
hydrogen peroxide;2-methylpropanal
CID 174448714
2-hydroxy(1,2,3-13C3)propanal
CID 169442815
2,4-dimethyl-3-oxopentanedial
CID 59445454
15-hydroxy-2-methylpentadecanal
CID 140839749
2,6-dimethylhept-5-enal
CID 158364508

Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyl-2-methylpropanal?
The IUPAC name of 3-hydroxysulfanyl-2-methylpropanal (CID 160875759) is 3-hydroxysulfanyl-2-methylpropanal.
What is the SMILES notation for 3-hydroxysulfanyl-2-methylpropanal?
The canonical SMILES for 3-hydroxysulfanyl-2-methylpropanal is CC(C=O)CSO.
What is the InChIKey of 3-hydroxysulfanyl-2-methylpropanal?
The InChIKey is SMJGNSSWAWIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-4(2-5)3-7-6/h2,4,6H,3H2,1H3.
What are the key properties of 3-hydroxysulfanyl-2-methylpropanal?
3-hydroxysulfanyl-2-methylpropanal has a molecular weight of 120.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyl-2-methylpropanal is sourced from PubChem (CID 160875759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).