2-methyl-2-sulfanylhexanal

C7H14OS — CID 88843028

IUPAC2-methyl-2-sulfanylhexanal
SMILESCCCCC(C)(S)C=O
InChIInChI=1S/C7H14OS/c1-3-4-5-7(2,9)6-8/h6,9H,3-5H2,1-2H3
InChIKeyCSQPXPZRLPMCAZ-UHFFFAOYSA-N
MW146.26 g/mol
LogP2.06
Rot. Bonds4

About 2-methyl-2-sulfanylhexanal

2-methyl-2-sulfanylhexanal (PubChem CID 88843028) has the molecular formula C7H14OS and a molecular weight of 146.26 g/mol. Its IUPAC name is 2-methyl-2-sulfanylhexanal.

Molecular Properties

Compound Name2-methyl-2-sulfanylhexanal
PubChem CID88843028
Molecular FormulaC7H14OS
Molecular Weight146.26 g/mol
Exact Mass146.08
IUPAC Name2-methyl-2-sulfanylhexanal
SMILESCCCCC(C)(S)C=O
InChIInChI=1S/C7H14OS/c1-3-4-5-7(2,9)6-8/h6,9H,3-5H2,1-2H3
InChIKeyCSQPXPZRLPMCAZ-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 52.06
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-methyl-2-sulfanyldecanal
CID 154228508
CID 59070082
CID 59070082
2,2-dibutylpropanedial
CID 15324202
(2R)-2-amino-2-methylhexanal
CID 144823365
2-amino-2-ethylhexanal
CID 89415395
5-hydroxy-2,5-dimethylnon-2-enal
CID 91294646
2-(cyclopropylmethyl)-2-methylhexanal
CID 141352242
2,2-diethylundecanal
CID 152675442
2-butyl-2-methoxypropanedial
CID 141040124
2,2-dimethylhexane
CID 169424592
hydroxy(oxo)titanium;3-methylheptan-3-ol
CID 87558303
2-hydroxy-2-methylundecanal
CID 66038378

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanylhexanal?
The IUPAC name of 2-methyl-2-sulfanylhexanal (CID 88843028) is 2-methyl-2-sulfanylhexanal.
What is the SMILES notation for 2-methyl-2-sulfanylhexanal?
The canonical SMILES for 2-methyl-2-sulfanylhexanal is CCCCC(C)(S)C=O.
What is the InChIKey of 2-methyl-2-sulfanylhexanal?
The InChIKey is CSQPXPZRLPMCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-4-5-7(2,9)6-8/h6,9H,3-5H2,1-2H3.
What are the key properties of 2-methyl-2-sulfanylhexanal?
2-methyl-2-sulfanylhexanal has a molecular weight of 146.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfanylhexanal is sourced from PubChem (CID 88843028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).