ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate

C9H16O2S2 — CID 576648

IUPACethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)SCCS1
InChIInChI=1S/C9H16O2S2/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyPWBJBLZEXGHASH-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.53
Rot. Bonds4

About ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate

ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate (PubChem CID 576648) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
PubChem CID576648
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)SCCS1
InChIInChI=1S/C9H16O2S2/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3
InChIKeyPWBJBLZEXGHASH-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
CID 162539585
ethyl 3-(1,2,2-tribromocyclopropyl)propanoate
CID 67374723
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-sulfanylpropanoate
CID 21625
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
ethyl 3-[(1-aminocyclopropanecarbonyl)amino]propanoate;hydrochloride
CID 119708251
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
CID 14949769

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate (CID 576648) is ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate is CCOC(=O)CCC1(C)SCCS1.
What is the InChIKey of ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
The InChIKey is PWBJBLZEXGHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-11-8(10)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate?
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate has a molecular weight of 220.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate is sourced from PubChem (CID 576648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).