2-(sulfanylmethyl)hexanal

C7H14OS — CID 527437

IUPAC2-(sulfanylmethyl)hexanal
SMILESCCCCC(C=O)CS
InChIInChI=1S/C7H14OS/c1-2-3-4-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3
InChIKeyQEYQYTNODDKTJC-UHFFFAOYSA-N
MW146.26 g/mol
LogP1.92
Rot. Bonds5

About 2-(sulfanylmethyl)hexanal

2-(sulfanylmethyl)hexanal (PubChem CID 527437) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 2-(sulfanylmethyl)hexanal.

Molecular Properties

Compound Name2-(sulfanylmethyl)hexanal
PubChem CID527437
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name2-(sulfanylmethyl)hexanal
SMILESCCCCC(C=O)CS
InChIInChI=1S/C7H14OS/c1-2-3-4-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3
InChIKeyQEYQYTNODDKTJC-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 51.92
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

2-ethylhexanal;tantalum
CID 87424385
2-ethylhexanal;methane
CID 139299505
2-ethylhexanal;phosphane
CID 174518467
2-ethenylhexane-1-thiol
CID 89278235
2-ethylheptadecanal
CID 18629573
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
2-hexadecylbutanedial
CID 23443177
2-(2-aminoethyl)heptanal
CID 163417417
2-dodecylbutanedial
CID 19787656
2-(2-cyclopropylethyl)hexanal
CID 151203112
2-(2,2-diethoxyethyl)hexanal
CID 121007573
2-prop-2-enyloctadecanal
CID 173235739

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)hexanal?
The IUPAC name of 2-(sulfanylmethyl)hexanal (CID 527437) is 2-(sulfanylmethyl)hexanal.
What is the SMILES notation for 2-(sulfanylmethyl)hexanal?
The canonical SMILES for 2-(sulfanylmethyl)hexanal is CCCCC(C=O)CS.
What is the InChIKey of 2-(sulfanylmethyl)hexanal?
The InChIKey is QEYQYTNODDKTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-2-3-4-7(5-8)6-9/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 2-(sulfanylmethyl)hexanal?
2-(sulfanylmethyl)hexanal has a molecular weight of 146.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)hexanal is sourced from PubChem (CID 527437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).