ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate

C11H20O4S — CID 102304741

IUPACethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
SMILESCCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](C)O
InChIInChI=1S/C11H20O4S/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyJOHNERKKHWKVIV-RKDXNWHRSA-N
MW248.34 g/mol
LogP1.61
Rot. Bonds7

About ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate

ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate (PubChem CID 102304741) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
PubChem CID102304741
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
SMILESCCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](C)O
InChIInChI=1S/C11H20O4S/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyJOHNERKKHWKVIV-RKDXNWHRSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
CID 134878913
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10492740
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10495815
2-Ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid
CID 54142403
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
5-Methoxy-3-methyl-4-methylsulfanylhexanoic acid
CID 137507224
2-Ethyl-4-methyl-5-oxo-5-(1,4,8,11-tetrathiacyclotetradec-6-yloxy)pentanoic acid;methane
CID 158052027
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10591668
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10613484
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10660106
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10827377

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate?
The IUPAC name of ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate (CID 102304741) is ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate.
What is the SMILES notation for ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate?
The canonical SMILES for ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate is CCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](C)O.
What is the InChIKey of ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate?
The InChIKey is JOHNERKKHWKVIV-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate?
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate has a molecular weight of 248.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate is sourced from PubChem (CID 102304741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).