3-(2-sulfanylethoxycarbonyl)pentadecanoic acid

C18H34O4S — CID 139940801

IUPAC3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)OCCS
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-17(19)20)18(21)22-13-14-23/h16,23H,2-15H2,1H3,(H,19,20)
InChIKeyHKXIPAIQFNSGDN-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.86
Rot. Bonds16

About 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid

3-(2-sulfanylethoxycarbonyl)pentadecanoic acid (PubChem CID 139940801) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid.

Molecular Properties

Compound Name3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
PubChem CID139940801
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Name3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)C(=O)OCCS
InChIInChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-17(19)20)18(21)22-13-14-23/h16,23H,2-15H2,1H3,(H,19,20)
InChIKeyHKXIPAIQFNSGDN-UHFFFAOYSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-prop-2-enoyloxyethoxycarbonyl)henicosanoic acid
CID 101258108
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
dipropyl 2-heptylbutanedioate
CID 174805118
3-sulfanylcarbonylundecanoic acid
CID 88730935
decyl 2-hexylpentadecanoate
CID 175318740
(2R)-2-dodecylbutanedioic acid
CID 98461760
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
2-hexadecylbutanedioic acid;octadecane
CID 174480572
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid?
The IUPAC name of 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid (CID 139940801) is 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid.
What is the SMILES notation for 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid?
The canonical SMILES for 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid is CCCCCCCCCCCCC(CC(=O)O)C(=O)OCCS.
What is the InChIKey of 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid?
The InChIKey is HKXIPAIQFNSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16(15-17(19)20)18(21)22-13-14-23/h16,23H,2-15H2,1H3,(H,19,20).
What are the key properties of 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid?
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid has a molecular weight of 346.53 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylethoxycarbonyl)pentadecanoic acid is sourced from PubChem (CID 139940801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).