2-sulfinylundecanal

C11H20O2S — CID 154594703

IUPAC2-sulfinylundecanal
SMILESCCCCCCCCCC(C=O)=S=O
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-11(10-12)14-13/h10H,2-9H2,1H3
InChIKeyLQJCSYYAVXHHJG-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.71
Rot. Bonds9

About 2-sulfinylundecanal

2-sulfinylundecanal (PubChem CID 154594703) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-sulfinylundecanal.

Molecular Properties

Compound Name2-sulfinylundecanal
PubChem CID154594703
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-sulfinylundecanal
SMILESCCCCCCCCCC(C=O)=S=O
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-11(10-12)14-13/h10H,2-9H2,1H3
InChIKeyLQJCSYYAVXHHJG-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylidenenonanal
CID 173275971
3-fluoro-1-sulfinylnon-2-en-1-ol
CID 173393239
formic acid;henicosane-7,12-dione
CID 175044766
3-sulfanylidenedecanal
CID 57458817
S-octanoyl octanethioate
CID 12951368
2-pentylideneoctanal
CID 57053473
2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
2-iminohexadecanal
CID 142761147
formic acid;icosanoic acid
CID 161473849
acetaldehyde;undecan-2-one
CID 87112507
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 2-sulfinylundecanal?
The IUPAC name of 2-sulfinylundecanal (CID 154594703) is 2-sulfinylundecanal.
What is the SMILES notation for 2-sulfinylundecanal?
The canonical SMILES for 2-sulfinylundecanal is CCCCCCCCCC(C=O)=S=O.
What is the InChIKey of 2-sulfinylundecanal?
The InChIKey is LQJCSYYAVXHHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-3-4-5-6-7-8-9-11(10-12)14-13/h10H,2-9H2,1H3.
What are the key properties of 2-sulfinylundecanal?
2-sulfinylundecanal has a molecular weight of 216.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinylundecanal is sourced from PubChem (CID 154594703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).