1-(1,3-dithiolan-2-yl)ethyl acetate

C7H12O2S2 — CID 14290523

IUPAC1-(1,3-dithiolan-2-yl)ethyl acetate
SMILESCC(=O)OC(C)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3
InChIKeyDVKVKJBQLTYGGH-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.74
Rot. Bonds2

About 1-(1,3-dithiolan-2-yl)ethyl acetate

1-(1,3-dithiolan-2-yl)ethyl acetate (PubChem CID 14290523) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-yl)ethyl acetate
PubChem CID14290523
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name1-(1,3-dithiolan-2-yl)ethyl acetate
SMILESCC(=O)OC(C)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3
InChIKeyDVKVKJBQLTYGGH-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,3-dithiolane-2-carboxylate
CID 88551
1-(Methylsulfanyl)propan-2-yl acetate
CID 12355469
Dithiolan-4-yl acetate
CID 73346116
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
2-Acetoxytetrahydrothiophene
CID 12848680
1,3-Dithiolane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 576647
2-Ethoxycarbonylmethyl-1,3-dithiolane
CID 13302459
3-Acetoxythiolane
CID 21521664
2-Acetylthio-1-(acetylthiomethyl)ethyl acetate
CID 474220
2,3-Diacetylthio-1-methylpropyl acetate
CID 474223
3-Acetylthio-1-(acetylthiomethyl)propyl acetate
CID 474225
2,3-Diacetylthio-1-(acetylthiomethyl)propyl acetate
CID 474230

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-yl)ethyl acetate?
The IUPAC name of 1-(1,3-dithiolan-2-yl)ethyl acetate (CID 14290523) is 1-(1,3-dithiolan-2-yl)ethyl acetate.
What is the SMILES notation for 1-(1,3-dithiolan-2-yl)ethyl acetate?
The canonical SMILES for 1-(1,3-dithiolan-2-yl)ethyl acetate is CC(=O)OC(C)C1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-yl)ethyl acetate?
The InChIKey is DVKVKJBQLTYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-(1,3-dithiolan-2-yl)ethyl acetate?
1-(1,3-dithiolan-2-yl)ethyl acetate has a molecular weight of 192.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-yl)ethyl acetate is sourced from PubChem (CID 14290523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).