(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate

C12H22O4S — CID 545667

IUPAC(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate
SMILESCC(=O)SCCC(O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O4S/c1-9(13)17-8-6-10(14)5-7-16-11(15)12(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyLTDROGUFMKUICV-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.00
Rot. Bonds6

About (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate

(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate (PubChem CID 545667) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate
PubChem CID545667
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate
SMILESCC(=O)SCCC(O)CCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O4S/c1-9(13)17-8-6-10(14)5-7-16-11(15)12(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyLTDROGUFMKUICV-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.00
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

[(2R,3S,4S)-3-(2,2-dimethylpropanoyloxy)-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,2-dimethylpropanoate
CID 89975525
5-(Hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
CID 15186324
Ethyl 8-hydroxy-3-thiaoctanoate
CID 14536756
2-Methyl-3-(2-oxo-2-propan-2-yloxyethyl)sulfanylpropanoic acid
CID 18434745
3-(2,2-Dimethylpropanoyloxy)thiolane-2-carboxylic acid
CID 18952882
[2,2-Bis(hydroxymethyl)-3-(3-methylsulfanylpropanoyloxy)propyl] 3-methylsulfanylpropanoate
CID 20314993
2-(1-Oxo-1-propan-2-yloxybutan-2-yl)sulfanylbutanoic acid
CID 21516941
2-(Ethylsulfanylmethyl)-3-(oxan-4-yloxy)propanoic acid
CID 22053969
Ethyl 2-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 22151549
Ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate
CID 22151572
Ethyl 3-(5-hydroxypentylsulfanyl)-3-methylbutanoate
CID 22151578
(3-Hydroxy-1-methylsulfanylpentyl) acetate
CID 23394762

Frequently Asked Questions

What is the IUPAC name of (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate?
The IUPAC name of (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate (CID 545667) is (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate is CC(=O)SCCC(O)CCOC(=O)C(C)(C)C.
What is the InChIKey of (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate?
The InChIKey is LTDROGUFMKUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-9(13)17-8-6-10(14)5-7-16-11(15)12(2,3)4/h10,14H,5-8H2,1-4H3.
What are the key properties of (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate?
(5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate has a molecular weight of 262.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetylsulfanyl-3-hydroxypentyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 545667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).