ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate

C13H24O3S2 — CID 11369846

IUPACethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSC(C)(C)S1=O
InChIInChI=1S/C13H24O3S2/c1-4-16-12(14)8-6-5-7-11-9-10-17-13(2,3)18(11)15/h11H,4-10H2,1-3H3
InChIKeyYHQIOSPTMZIFOE-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.10
Rot. Bonds6

About ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate

ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate (PubChem CID 11369846) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate
PubChem CID11369846
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Nameethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCSC(C)(C)S1=O
InChIInChI=1S/C13H24O3S2/c1-4-16-12(14)8-6-5-7-11-9-10-17-13(2,3)18(11)15/h11H,4-10H2,1-3H3
InChIKeyYHQIOSPTMZIFOE-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
Ethyl 2-decyl-1,3-dithiane-2-carboxylate
CID 11221264
Methyl 8-nonylsulfinyloctanoate
CID 14034862
Methyl 9-octylsulfinylnonanoate
CID 134927823
Ethyl 5-(2-methyl-1,3-dithiolan-2-yl)pentanoate
CID 134979595
CID 176443570
CID 176443570
ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
CID 102263067
Chzvundddgtbkp-uhfffaoysa-
CID 44631673
5-(2,2-Dimethyl-3-oxo-1lambda~4~,3-dithian-4-yl)pentanoic acid
CID 13254315
Ethyl 6-acetylsulfanyl-8-methylsulfanyloctanoate
CID 13688106
Ethyl 2-(8-bromooctyl)-1,3-dithiane-2-carboxylate
CID 14155509
Ethyl 9-thia-12-oxatetradecanoate
CID 15020144

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate?
The IUPAC name of ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate (CID 11369846) is ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate?
The canonical SMILES for ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate is CCOC(=O)CCCCC1CCSC(C)(C)S1=O.
What is the InChIKey of ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate?
The InChIKey is YHQIOSPTMZIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-4-16-12(14)8-6-5-7-11-9-10-17-13(2,3)18(11)15/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate?
ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate has a molecular weight of 292.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoate is sourced from PubChem (CID 11369846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).