ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate

C12H24O3S — CID 66105497

IUPACethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSCC(C)CO
InChIInChI=1S/C12H24O3S/c1-3-15-12(14)7-5-4-6-8-16-10-11(2)9-13/h11,13H,3-10H2,1-2H3
InChIKeyCCEHXKGWKWAGHI-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.47
Rot. Bonds10

About ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate

ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate (PubChem CID 66105497) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
PubChem CID66105497
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nameethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
SMILESCCOC(=O)CCCCCSCC(C)CO
InChIInChI=1S/C12H24O3S/c1-3-15-12(14)7-5-4-6-8-16-10-11(2)9-13/h11,13H,3-10H2,1-2H3
InChIKeyCCEHXKGWKWAGHI-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate 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

ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl 11-acetylsulfanylundecanoate
CID 122387380
diethyl 4-methylpentadecanedioate
CID 87116582
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
CID 171722005
sodium;ethyl 13,14-dihydroxytetradecanoate;hydride
CID 173047367
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
ethyl 17-methyloctadecanoate
CID 122524767
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?
The IUPAC name of ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate (CID 66105497) is ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate.
What is the SMILES notation for ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?
The canonical SMILES for ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate is CCOC(=O)CCCCCSCC(C)CO.
What is the InChIKey of ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?
The InChIKey is CCEHXKGWKWAGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-15-12(14)7-5-4-6-8-16-10-11(2)9-13/h11,13H,3-10H2,1-2H3.
What are the key properties of ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate?
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate has a molecular weight of 248.39 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate is sourced from PubChem (CID 66105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).