2-methylsulfinylheptanal

C8H16O2S — CID 88829548

IUPAC2-methylsulfinylheptanal
SMILESCCCCCC(C=O)S(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(7-9)11(2)10/h7-8H,3-6H2,1-2H3
InChIKeyDKABKGCZEVVNDL-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.51
Rot. Bonds6

About 2-methylsulfinylheptanal

2-methylsulfinylheptanal (PubChem CID 88829548) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-methylsulfinylheptanal.

Molecular Properties

Compound Name2-methylsulfinylheptanal
PubChem CID88829548
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-methylsulfinylheptanal
SMILESCCCCCC(C=O)S(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(7-9)11(2)10/h7-8H,3-6H2,1-2H3
InChIKeyDKABKGCZEVVNDL-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-aminooctanal
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2-sulfanyltridecanal
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2-ethylheptadecanal
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1-methylsulfinyltridecan-3-ol
CID 22142099
1-methylsulfinyl-1-methylsulfonyltridecane
CID 134878680
2-hexadecylbutanedial
CID 23443177
2-(2-aminoethyl)heptanal
CID 163417417

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylheptanal?
The IUPAC name of 2-methylsulfinylheptanal (CID 88829548) is 2-methylsulfinylheptanal.
What is the SMILES notation for 2-methylsulfinylheptanal?
The canonical SMILES for 2-methylsulfinylheptanal is CCCCCC(C=O)S(C)=O.
What is the InChIKey of 2-methylsulfinylheptanal?
The InChIKey is DKABKGCZEVVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-6-8(7-9)11(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylsulfinylheptanal?
2-methylsulfinylheptanal has a molecular weight of 176.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylheptanal is sourced from PubChem (CID 88829548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).