[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate

C7H12O4S — CID 124673928

IUPAC[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
SMILESCCSC(=O)O[C@@H](C)OC(C)=O
InChIInChI=1S/C7H12O4S/c1-4-12-7(9)11-6(3)10-5(2)8/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyHMBXLKAPCSYLBV-LURJTMIESA-N
MW192.24 g/mol
LogP1.79
Rot. Bonds3

About [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate

[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate (PubChem CID 124673928) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
PubChem CID124673928
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
SMILESCCSC(=O)O[C@@H](C)OC(C)=O
InChIInChI=1S/C7H12O4S/c1-4-12-7(9)11-6(3)10-5(2)8/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyHMBXLKAPCSYLBV-LURJTMIESA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
CID 126709601
propan-2-yl ethylsulfanylformate
CID 130241009
propane;propan-2-yl acetate
CID 23325886
1-acetyloxyethyl hexadecanoate
CID 165389523
1-chlorobutyl ethylsulfanylformate
CID 86034908
propan-2-yl acetate;hydrochloride
CID 87336432
1-silyloxyethyl acetate
CID 174935938
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
CID 142436114
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
1-(2-ethoxyethoxy)ethyl acetate
CID 18790900

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate?
The IUPAC name of [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate (CID 124673928) is [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate.
What is the SMILES notation for [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate?
The canonical SMILES for [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate is CCSC(=O)O[C@@H](C)OC(C)=O.
What is the InChIKey of [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate?
The InChIKey is HMBXLKAPCSYLBV-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-12-7(9)11-6(3)10-5(2)8/h6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate?
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate has a molecular weight of 192.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate is sourced from PubChem (CID 124673928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).