ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate

C12H22O4S — CID 134940065

IUPACethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
SMILESCCOC(=O)CCCCC[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O4S/c1-2-16-11(14)7-5-3-4-6-10-12(15)9(13)8-17-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10+,12-/m1/s1
InChIKeyAYTYPBOPBQWPGX-JFGNBEQYSA-N
MW262.37 g/mol
LogP1.34
Rot. Bonds7

About ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate

ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate (PubChem CID 134940065) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
PubChem CID134940065
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
SMILESCCOC(=O)CCCCC[C@@H]1SC[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O4S/c1-2-16-11(14)7-5-3-4-6-10-12(15)9(13)8-17-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10+,12-/m1/s1
InChIKeyAYTYPBOPBQWPGX-JFGNBEQYSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate with MolForge

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Related Compounds

2-Hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulanylpropanoic acid
CID 23757162
12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
1,3-dihydroxypropan-2-yl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 166163792
Thiocladospolide E
CID 146683424
Thiocladospolide H
CID 156582697
methyl (2S)-2-hydroxy-3-[[(4R,12R)-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172458345
methyl (2S)-2-hydroxy-3-[[(4S,5S,12R)-5-hydroxy-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172468394
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
2-[2-(6-Hydroxyheptyl)-1,3-dithiolan-2-yl]acetic acid
CID 85917658
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
3-S-octadecyl-2-O-palmitoyl-3-thio-sn-glycerol
CID 129726761

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate?
The IUPAC name of ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate (CID 134940065) is ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate.
What is the SMILES notation for ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate?
The canonical SMILES for ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate is CCOC(=O)CCCCC[C@@H]1SC[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate?
The InChIKey is AYTYPBOPBQWPGX-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-2-16-11(14)7-5-3-4-6-10-12(15)9(13)8-17-10/h9-10,12-13,15H,2-8H2,1H3/t9-,10+,12-/m1/s1.
What are the key properties of ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate?
ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate has a molecular weight of 262.37 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate is sourced from PubChem (CID 134940065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).