4-heptylsulfanylbutanal

C11H22OS — CID 173393957

IUPAC4-heptylsulfanylbutanal
SMILESCCCCCCCSCCCC=O
InChIInChI=1S/C11H22OS/c1-2-3-4-5-7-10-13-11-8-6-9-12/h9H,2-8,10-11H2,1H3
InChIKeyWKDMBWFQWROIPG-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.67
Rot. Bonds10

About 4-heptylsulfanylbutanal

4-heptylsulfanylbutanal (PubChem CID 173393957) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4-heptylsulfanylbutanal.

Molecular Properties

Compound Name4-heptylsulfanylbutanal
PubChem CID173393957
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4-heptylsulfanylbutanal
SMILESCCCCCCCSCCCC=O
InChIInChI=1S/C11H22OS/c1-2-3-4-5-7-10-13-11-8-6-9-12/h9H,2-8,10-11H2,1H3
InChIKeyWKDMBWFQWROIPG-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.67
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

decanal;decane
CID 157361056
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
2-octylsulfanylacetaldehyde
CID 57017153

Frequently Asked Questions

What is the IUPAC name of 4-heptylsulfanylbutanal?
The IUPAC name of 4-heptylsulfanylbutanal (CID 173393957) is 4-heptylsulfanylbutanal.
What is the SMILES notation for 4-heptylsulfanylbutanal?
The canonical SMILES for 4-heptylsulfanylbutanal is CCCCCCCSCCCC=O.
What is the InChIKey of 4-heptylsulfanylbutanal?
The InChIKey is WKDMBWFQWROIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-2-3-4-5-7-10-13-11-8-6-9-12/h9H,2-8,10-11H2,1H3.
What are the key properties of 4-heptylsulfanylbutanal?
4-heptylsulfanylbutanal has a molecular weight of 202.36 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanylbutanal is sourced from PubChem (CID 173393957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).