2-ethyl-2-sulfanyltetradecanoic acid

C16H32O2S — CID 19798964

IUPAC2-ethyl-2-sulfanyltetradecanoic acid
SMILESCCCCCCCCCCCCC(S)(CC)C(=O)O
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-16(19,4-2)15(17)18/h19H,3-14H2,1-2H3,(H,17,18)
InChIKeyPHUUSKCZKKALEB-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.46
Rot. Bonds13

About 2-ethyl-2-sulfanyltetradecanoic acid

2-ethyl-2-sulfanyltetradecanoic acid (PubChem CID 19798964) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 2-ethyl-2-sulfanyltetradecanoic acid.

Molecular Properties

Compound Name2-ethyl-2-sulfanyltetradecanoic acid
PubChem CID19798964
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name2-ethyl-2-sulfanyltetradecanoic acid
SMILESCCCCCCCCCCCCC(S)(CC)C(=O)O
InChIInChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-16(19,4-2)15(17)18/h19H,3-14H2,1-2H3,(H,17,18)
InChIKeyPHUUSKCZKKALEB-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-sulfanyloctanoic acid
CID 18926729
2-(methoxymethyl)-2-sulfanylnonadecanoic acid
CID 172685453
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-butyl-2-ethylnonanoic acid
CID 57042574
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-sulfanyltetradecanoic acid?
The IUPAC name of 2-ethyl-2-sulfanyltetradecanoic acid (CID 19798964) is 2-ethyl-2-sulfanyltetradecanoic acid.
What is the SMILES notation for 2-ethyl-2-sulfanyltetradecanoic acid?
The canonical SMILES for 2-ethyl-2-sulfanyltetradecanoic acid is CCCCCCCCCCCCC(S)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-sulfanyltetradecanoic acid?
The InChIKey is PHUUSKCZKKALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-3-5-6-7-8-9-10-11-12-13-14-16(19,4-2)15(17)18/h19H,3-14H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-sulfanyltetradecanoic acid?
2-ethyl-2-sulfanyltetradecanoic acid has a molecular weight of 288.50 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-sulfanyltetradecanoic acid is sourced from PubChem (CID 19798964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).