3-hexadecylsulfanylpropanoyl chloride

C19H37ClOS — CID 88764265

IUPAC3-hexadecylsulfanylpropanoyl chloride
SMILESCCCCCCCCCCCCCCCCSCCC(=O)Cl
InChIInChI=1S/C19H37ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21/h2-18H2,1H3
InChIKeyOLEGFHZKMITQBB-UHFFFAOYSA-N
MW349.02 g/mol
LogP7.36
Rot. Bonds18

About 3-hexadecylsulfanylpropanoyl chloride

3-hexadecylsulfanylpropanoyl chloride (PubChem CID 88764265) has the molecular formula C19H37ClOS and a molecular weight of 349.02 g/mol. Its IUPAC name is 3-hexadecylsulfanylpropanoyl chloride.

Molecular Properties

Compound Name3-hexadecylsulfanylpropanoyl chloride
PubChem CID88764265
Molecular FormulaC19H37ClOS
Molecular Weight349.02 g/mol
Exact Mass348.23
IUPAC Name3-hexadecylsulfanylpropanoyl chloride
SMILESCCCCCCCCCCCCCCCCSCCC(=O)Cl
InChIInChI=1S/C19H37ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21/h2-18H2,1H3
InChIKeyOLEGFHZKMITQBB-UHFFFAOYSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.02
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-octadecylsulfanylpropanamide
CID 21260142
CID 131881076
CID 131881076
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
calcium 3-dodecylsulfanylpropanoate
CID 21119810
nonadecanoyl chloride
CID 4250939
6-octadecylsulfanylhexanoic acid
CID 21260175
1-tetracosylsulfanyloctacosane
CID 87077758
1-nonylsulfanyldodecane
CID 87077738
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505

Frequently Asked Questions

What is the IUPAC name of 3-hexadecylsulfanylpropanoyl chloride?
The IUPAC name of 3-hexadecylsulfanylpropanoyl chloride (CID 88764265) is 3-hexadecylsulfanylpropanoyl chloride.
What is the SMILES notation for 3-hexadecylsulfanylpropanoyl chloride?
The canonical SMILES for 3-hexadecylsulfanylpropanoyl chloride is CCCCCCCCCCCCCCCCSCCC(=O)Cl.
What is the InChIKey of 3-hexadecylsulfanylpropanoyl chloride?
The InChIKey is OLEGFHZKMITQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19(20)21/h2-18H2,1H3.
What are the key properties of 3-hexadecylsulfanylpropanoyl chloride?
3-hexadecylsulfanylpropanoyl chloride has a molecular weight of 349.02 g/mol, XLogP of 7.36, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfanylpropanoyl chloride is sourced from PubChem (CID 88764265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).