(1-ethylsulfanyl-2-oxopropyl) acetate

C7H12O3S — CID 131862617

IUPAC(1-ethylsulfanyl-2-oxopropyl) acetate
SMILESCCSC(OC(C)=O)C(C)=O
InChIInChI=1S/C7H12O3S/c1-4-11-7(5(2)8)10-6(3)9/h7H,4H2,1-3H3
InChIKeyRVJBGHHPWUQZOB-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds4

About (1-ethylsulfanyl-2-oxopropyl) acetate

(1-ethylsulfanyl-2-oxopropyl) acetate (PubChem CID 131862617) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1-ethylsulfanyl-2-oxopropyl) acetate.

Molecular Properties

Compound Name(1-ethylsulfanyl-2-oxopropyl) acetate
PubChem CID131862617
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1-ethylsulfanyl-2-oxopropyl) acetate
SMILESCCSC(OC(C)=O)C(C)=O
InChIInChI=1S/C7H12O3S/c1-4-11-7(5(2)8)10-6(3)9/h7H,4H2,1-3H3
InChIKeyRVJBGHHPWUQZOB-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 162463973
CID 162463973
(1-ethylsulfanyl-1-hydroxypentan-3-yl) acetate
CID 162222814
3-acetyloxypentanoic acid
CID 22152680
acetic acid;2,2-bis(ethylsulfanyl)acetic acid
CID 88803387
1-methylsulfanylhexyl acetate
CID 135365333
ethyl 2-ethylsulfanyl-3-oxobutanoate
CID 10511894
propane;propan-2-yl acetate
CID 23325886
[(1R)-1-amino-2-methylsulfanylethyl] acetate
CID 174338893
2-acetyloxybutanoic acid
CID 13327294
3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid
CID 88813537
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991

Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-2-oxopropyl) acetate?
The IUPAC name of (1-ethylsulfanyl-2-oxopropyl) acetate (CID 131862617) is (1-ethylsulfanyl-2-oxopropyl) acetate.
What is the SMILES notation for (1-ethylsulfanyl-2-oxopropyl) acetate?
The canonical SMILES for (1-ethylsulfanyl-2-oxopropyl) acetate is CCSC(OC(C)=O)C(C)=O.
What is the InChIKey of (1-ethylsulfanyl-2-oxopropyl) acetate?
The InChIKey is RVJBGHHPWUQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-11-7(5(2)8)10-6(3)9/h7H,4H2,1-3H3.
What are the key properties of (1-ethylsulfanyl-2-oxopropyl) acetate?
(1-ethylsulfanyl-2-oxopropyl) acetate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-2-oxopropyl) acetate is sourced from PubChem (CID 131862617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).