butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate

C18H32O5S — CID 11844317

IUPACbutyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate
SMILESCCCCOC(=O)CCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H32O5S/c1-5-6-10-21-16(19)9-11-24-13-15-8-7-14(22-15)12-17(20)23-18(2,3)4/h14-15H,5-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyHDHAQNXDZNNULZ-CABCVRRESA-N
MW360.52 g/mol
LogP3.73
Rot. Bonds10

About butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate

butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate (PubChem CID 11844317) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate
PubChem CID11844317
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Namebutyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate
SMILESCCCCOC(=O)CCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C18H32O5S/c1-5-6-10-21-16(19)9-11-24-13-15-8-7-14(22-15)12-17(20)23-18(2,3)4/h14-15H,5-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyHDHAQNXDZNNULZ-CABCVRRESA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate
CID 11844458
tert-butyl 2-[(2R,5S)-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]oxolan-2-yl]acetate
CID 11844580
6,7-Bis(palmitoyloxy)-4-thiaheptanoic acid t-butyl ester
CID 10676312
6,7-Bis(palmitoyloxy)-3-methyl-4-thiaheptanoic acid t-butyl ester
CID 10747492
Diethyl 5-[(acetylthio)methyl]-1,3-oxathiolane-2,2-dipropanoate
CID 14405954
4-Octanoyloxythiolane-3-carboxylic acid
CID 18952901
4-Decanoyloxythiolane-3-carboxylic acid
CID 18952922
3-Decanoyloxythiolane-2-carboxylic acid
CID 18952971
3-Octanoyloxythiolane-2-carboxylic acid
CID 18952983
3-Heptanoyloxythiolane-2-carboxylic acid
CID 18953031
3-Nonanoyloxythiolane-2-carboxylic acid
CID 18953038
4-Heptanoyloxythiolane-3-carboxylic acid
CID 18953091

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate?
The IUPAC name of butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate (CID 11844317) is butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate is CCCCOC(=O)CCSC[C@@H]1CC[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate?
The InChIKey is HDHAQNXDZNNULZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H32O5S/c1-5-6-10-21-16(19)9-11-24-13-15-8-7-14(22-15)12-17(20)23-18(2,3)4/h14-15H,5-13H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate?
butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate has a molecular weight of 360.52 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[(2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolan-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 11844317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).