3-hydroxy-6,6-bis(methylsulfanyl)hexanal

C8H16O2S2 — CID 88925739

IUPAC3-hydroxy-6,6-bis(methylsulfanyl)hexanal
SMILESCSC(CCC(O)CC=O)SC
InChIInChI=1S/C8H16O2S2/c1-11-8(12-2)4-3-7(10)5-6-9/h6-8,10H,3-5H2,1-2H3
InChIKeyPLHXIMZCPFZWOD-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.77
Rot. Bonds7

About 3-hydroxy-6,6-bis(methylsulfanyl)hexanal

3-hydroxy-6,6-bis(methylsulfanyl)hexanal (PubChem CID 88925739) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3-hydroxy-6,6-bis(methylsulfanyl)hexanal.

Molecular Properties

Compound Name3-hydroxy-6,6-bis(methylsulfanyl)hexanal
PubChem CID88925739
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name3-hydroxy-6,6-bis(methylsulfanyl)hexanal
SMILESCSC(CCC(O)CC=O)SC
InChIInChI=1S/C8H16O2S2/c1-11-8(12-2)4-3-7(10)5-6-9/h6-8,10H,3-5H2,1-2H3
InChIKeyPLHXIMZCPFZWOD-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,6-bis(methylsulfanyl)hexanal?
The IUPAC name of 3-hydroxy-6,6-bis(methylsulfanyl)hexanal (CID 88925739) is 3-hydroxy-6,6-bis(methylsulfanyl)hexanal.
What is the SMILES notation for 3-hydroxy-6,6-bis(methylsulfanyl)hexanal?
The canonical SMILES for 3-hydroxy-6,6-bis(methylsulfanyl)hexanal is CSC(CCC(O)CC=O)SC.
What is the InChIKey of 3-hydroxy-6,6-bis(methylsulfanyl)hexanal?
The InChIKey is PLHXIMZCPFZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-11-8(12-2)4-3-7(10)5-6-9/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-6,6-bis(methylsulfanyl)hexanal?
3-hydroxy-6,6-bis(methylsulfanyl)hexanal has a molecular weight of 208.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,6-bis(methylsulfanyl)hexanal is sourced from PubChem (CID 88925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).