[(2R)-2-ethylhexyl] 3-sulfanylpropanoate

C11H22O2S — CID 76958586

IUPAC[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
SMILESCCCC[C@@H](CC)COC(=O)CCS
InChIInChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3/t10-/m1/s1
InChIKeySUODCTNNAKSRHB-SNVBAGLBSA-N
MW218.36 g/mol
LogP3.07
Rot. Bonds8

About [(2R)-2-ethylhexyl] 3-sulfanylpropanoate

[(2R)-2-ethylhexyl] 3-sulfanylpropanoate (PubChem CID 76958586) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
PubChem CID76958586
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
SMILESCCCC[C@@H](CC)COC(=O)CCS
InChIInChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3/t10-/m1/s1
InChIKeySUODCTNNAKSRHB-SNVBAGLBSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 173463299
CID 173463299
2-ethylhexyl 6-sulfanylhexanoate
CID 155738868
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 4-methylpentanoate
CID 134988368
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] 3-sulfanylpropanoate?
The IUPAC name of [(2R)-2-ethylhexyl] 3-sulfanylpropanoate (CID 76958586) is [(2R)-2-ethylhexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [(2R)-2-ethylhexyl] 3-sulfanylpropanoate?
The canonical SMILES for [(2R)-2-ethylhexyl] 3-sulfanylpropanoate is CCCC[C@@H](CC)COC(=O)CCS.
What is the InChIKey of [(2R)-2-ethylhexyl] 3-sulfanylpropanoate?
The InChIKey is SUODCTNNAKSRHB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-2-ethylhexyl] 3-sulfanylpropanoate?
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate has a molecular weight of 218.36 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 76958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).