2,5-bis(sulfanyl)hexanedial

C6H10O2S2 — CID 22094701

IUPAC2,5-bis(sulfanyl)hexanedial
SMILESO=CC(S)CCC(S)C=O
InChIInChI=1S/C6H10O2S2/c7-3-5(9)1-2-6(10)4-8/h3-6,9-10H,1-2H2
InChIKeyYSWUPHFWJXLUBK-UHFFFAOYSA-N
MW178.28 g/mol
LogP0.76
Rot. Bonds5

About 2,5-bis(sulfanyl)hexanedial

2,5-bis(sulfanyl)hexanedial (PubChem CID 22094701) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,5-bis(sulfanyl)hexanedial.

Molecular Properties

Compound Name2,5-bis(sulfanyl)hexanedial
PubChem CID22094701
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name2,5-bis(sulfanyl)hexanedial
SMILESO=CC(S)CCC(S)C=O
InChIInChI=1S/C6H10O2S2/c7-3-5(9)1-2-6(10)4-8/h3-6,9-10H,1-2H2
InChIKeyYSWUPHFWJXLUBK-UHFFFAOYSA-N
XLogP0.76
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.76
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

2-sulfanyltridecanal
CID 134564742
2-methylpropanethial;2-sulfanylbutanal
CID 174715892
3-sulfanylpent-4-enal
CID 88930393
2-amino-5-methoxy-3-sulfanylpentanal
CID 174251334
4-sulfanylhexanal
CID 174812634
(2S)-2-amino-5-sulfanylpentanal
CID 123501822
2-(phosphanylamino)-2-sulfanylacetaldehyde
CID 134179040
CID 59955023
CID 59955023
4,4-diphenyl-4-pyridin-4-yl-2-sulfanylbutanal
CID 173175471
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 141473442
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930
(2S)-2-(methylamino)-4-sulfanylbutanal
CID 54280108

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(sulfanyl)hexanedial?
The IUPAC name of 2,5-bis(sulfanyl)hexanedial (CID 22094701) is 2,5-bis(sulfanyl)hexanedial.
What is the SMILES notation for 2,5-bis(sulfanyl)hexanedial?
The canonical SMILES for 2,5-bis(sulfanyl)hexanedial is O=CC(S)CCC(S)C=O.
What is the InChIKey of 2,5-bis(sulfanyl)hexanedial?
The InChIKey is YSWUPHFWJXLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c7-3-5(9)1-2-6(10)4-8/h3-6,9-10H,1-2H2.
What are the key properties of 2,5-bis(sulfanyl)hexanedial?
2,5-bis(sulfanyl)hexanedial has a molecular weight of 178.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(sulfanyl)hexanedial is sourced from PubChem (CID 22094701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).