[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate

C10H18O4S — CID 134937969

IUPAC[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
SMILESCCCCS[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C10H18O4S/c1-4-5-6-15-10(14-9(3)12)7-13-8(2)11/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyVNAHJKWGFCKZTM-JTQLQIEISA-N
MW234.32 g/mol
LogP1.97
Rot. Bonds7

About [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate

[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate (PubChem CID 134937969) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
PubChem CID134937969
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate
SMILESCCCCS[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C10H18O4S/c1-4-5-6-15-10(14-9(3)12)7-13-8(2)11/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyVNAHJKWGFCKZTM-JTQLQIEISA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate 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

Diethyl thiodipropionate
CID 69603
2,2'-Thiodiethanol diacetate
CID 20270
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Dibutyl 2,2'-thiobisacetate
CID 77768
2,3-Bis(acetylsulfanyl)propyl acetate
CID 42924
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Diethyl 2,2'-thiodiacetate
CID 70216
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Dithiothreitol tetraacetate
CID 162250
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213
Ethyl 2-(tert-butylsulfanyl)acetate
CID 4961815
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-methylpropyl) ester
CID 89794

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate (CID 134937969) is [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate is CCCCS[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate?
The InChIKey is VNAHJKWGFCKZTM-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-5-6-15-10(14-9(3)12)7-13-8(2)11/h10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate?
[(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate has a molecular weight of 234.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-butylsulfanylethyl] acetate is sourced from PubChem (CID 134937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).