CID 131881076

C15H30NaO2S — CID 131881076

IUPAC—
SMILESCCCCCCCCCCCCSCCC(=O)O.[Na]
InChIInChI=1S/C15H30O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);
InChIKeyZMHVYPHNXNGKNU-UHFFFAOYSA-N
MW297.46 g/mol
LogP4.73
Rot. Bonds14

About CID 131881076

CID 131881076 (PubChem CID 131881076) has the molecular formula C15H30NaO2S and a molecular weight of 297.46 g/mol.

Molecular Properties

Compound NameCID 131881076
PubChem CID131881076
Molecular FormulaC15H30NaO2S
Molecular Weight297.46 g/mol
Exact Mass297.19
IUPAC Name—
SMILESCCCCCCCCCCCCSCCC(=O)O.[Na]
InChIInChI=1S/C15H30O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);
InChIKeyZMHVYPHNXNGKNU-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
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6-octadecylsulfanylhexanoic acid
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CID 158698532
3-[3-(dodecylamino)propylsulfanyl]propanoic acid
CID 142462167
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
3-octadecylsulfanylpropanamide
CID 21260142
3-hexadecylsulfanylpropanoyl chloride
CID 88764265
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716

Frequently Asked Questions

What is the IUPAC name of CID 131881076?
The IUPAC name of CID 131881076 (CID 131881076) is not available.
What is the SMILES notation for CID 131881076?
The canonical SMILES for CID 131881076 is CCCCCCCCCCCCSCCC(=O)O.[Na].
What is the InChIKey of CID 131881076?
The InChIKey is ZMHVYPHNXNGKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);.
What are the key properties of CID 131881076?
CID 131881076 has a molecular weight of 297.46 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131881076 is sourced from PubChem (CID 131881076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).