2-octylsulfanylacetaldehyde

C10H20OS — CID 57017153

IUPAC2-octylsulfanylacetaldehyde
SMILESCCCCCCCCSCC=O
InChIInChI=1S/C10H20OS/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3
InChIKeyQCXHWPKUSWMCSZ-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.28
Rot. Bonds9

About 2-octylsulfanylacetaldehyde

2-octylsulfanylacetaldehyde (PubChem CID 57017153) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-octylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-octylsulfanylacetaldehyde
PubChem CID57017153
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name2-octylsulfanylacetaldehyde
SMILESCCCCCCCCSCC=O
InChIInChI=1S/C10H20OS/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3
InChIKeyQCXHWPKUSWMCSZ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.28
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

4-heptylsulfanylbutanal
CID 173393957
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfanylacetaldehyde?
The IUPAC name of 2-octylsulfanylacetaldehyde (CID 57017153) is 2-octylsulfanylacetaldehyde.
What is the SMILES notation for 2-octylsulfanylacetaldehyde?
The canonical SMILES for 2-octylsulfanylacetaldehyde is CCCCCCCCSCC=O.
What is the InChIKey of 2-octylsulfanylacetaldehyde?
The InChIKey is QCXHWPKUSWMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-octylsulfanylacetaldehyde?
2-octylsulfanylacetaldehyde has a molecular weight of 188.34 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylacetaldehyde is sourced from PubChem (CID 57017153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).