3-methyl-3-sulfanylbutanal

C5H10OS — CID 527441

IUPAC3-methyl-3-sulfanylbutanal
SMILESCC(C)(S)CC=O
InChIInChI=1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
InChIKeyWHGAWTZRCJEVHB-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.28
Rot. Bonds2

About 3-methyl-3-sulfanylbutanal

3-methyl-3-sulfanylbutanal (PubChem CID 527441) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 3-methyl-3-sulfanylbutanal.

Molecular Properties

Compound Name3-methyl-3-sulfanylbutanal
PubChem CID527441
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name3-methyl-3-sulfanylbutanal
SMILESCC(C)(S)CC=O
InChIInChI=1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3
InChIKeyWHGAWTZRCJEVHB-UHFFFAOYSA-N
XLogP1.28
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-ethyl-3,3-dimethylhexanal
CID 174632708
CID 91566338
CID 91566338
(3S)-3,5-dihydroxy-3-methylpentanal
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3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial
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CID 89377125
4-cyclopropyl-3-methoxy-3-methylbutanal
CID 105430525
3-methyl-3-[(Z)-prop-1-enoxy]butanal
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3-methyl-3-piperidin-1-ylbutanal
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanylbutanal?
The IUPAC name of 3-methyl-3-sulfanylbutanal (CID 527441) is 3-methyl-3-sulfanylbutanal.
What is the SMILES notation for 3-methyl-3-sulfanylbutanal?
The canonical SMILES for 3-methyl-3-sulfanylbutanal is CC(C)(S)CC=O.
What is the InChIKey of 3-methyl-3-sulfanylbutanal?
The InChIKey is WHGAWTZRCJEVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-5(2,7)3-4-6/h4,7H,3H2,1-2H3.
What are the key properties of 3-methyl-3-sulfanylbutanal?
3-methyl-3-sulfanylbutanal has a molecular weight of 118.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanylbutanal is sourced from PubChem (CID 527441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).