3,3-bis(sulfanyl)hexanal

C6H12OS2 — CID 87637849

IUPAC3,3-bis(sulfanyl)hexanal
SMILESCCCC(S)(S)CC=O
InChIInChI=1S/C6H12OS2/c1-2-3-6(8,9)4-5-7/h5,8-9H,2-4H2,1H3
InChIKeyJFJUWOQKPSZUQZ-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.93
Rot. Bonds4

About 3,3-bis(sulfanyl)hexanal

3,3-bis(sulfanyl)hexanal (PubChem CID 87637849) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)hexanal.

Molecular Properties

Compound Name3,3-bis(sulfanyl)hexanal
PubChem CID87637849
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name3,3-bis(sulfanyl)hexanal
SMILESCCCC(S)(S)CC=O
InChIInChI=1S/C6H12OS2/c1-2-3-6(8,9)4-5-7/h5,8-9H,2-4H2,1H3
InChIKeyJFJUWOQKPSZUQZ-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

heptane-4,4-dithiol
CID 154237484
3-ethyl-3-sulfanylpentanal
CID 19993473
3-methyl-3-sulfanylbutanal
CID 527441
2-methyl-2-propylpentanal
CID 12587446
2-methyl-2-propylpropanedial
CID 87392571
2-methyl-2-sulfanylhexanal
CID 88843028
4-amino-3,3-dimethylbutanal
CID 18683027
2-methyl-2-phosphanylpentanal
CID 145198471
2,2-di(propan-2-yl)pentanal
CID 90416736
2-methyl-2-sulfanyldecanal
CID 154228508
2-ethyl-2-[methyl(sulfanyl)amino]pentanal
CID 134344834
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)hexanal?
The IUPAC name of 3,3-bis(sulfanyl)hexanal (CID 87637849) is 3,3-bis(sulfanyl)hexanal.
What is the SMILES notation for 3,3-bis(sulfanyl)hexanal?
The canonical SMILES for 3,3-bis(sulfanyl)hexanal is CCCC(S)(S)CC=O.
What is the InChIKey of 3,3-bis(sulfanyl)hexanal?
The InChIKey is JFJUWOQKPSZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-2-3-6(8,9)4-5-7/h5,8-9H,2-4H2,1H3.
What are the key properties of 3,3-bis(sulfanyl)hexanal?
3,3-bis(sulfanyl)hexanal has a molecular weight of 164.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)hexanal is sourced from PubChem (CID 87637849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).