5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate

C12H22O4S2 — CID 134986656

IUPAC5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate
SMILESCCOC(=O)C(CC)CC(SC)(SC)C(=O)OC
InChIInChI=1S/C12H22O4S2/c1-6-9(10(13)16-7-2)8-12(17-4,18-5)11(14)15-3/h9H,6-8H2,1-5H3
InChIKeyFSYBFSYCUQWCGX-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.56
Rot. Bonds8

About 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate

5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate (PubChem CID 134986656) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate
PubChem CID134986656
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate
SMILESCCOC(=O)C(CC)CC(SC)(SC)C(=O)OC
InChIInChI=1S/C12H22O4S2/c1-6-9(10(13)16-7-2)8-12(17-4,18-5)11(14)15-3/h9H,6-8H2,1-5H3
InChIKeyFSYBFSYCUQWCGX-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-ethylhexyl) 3-propylsulfanylpentanedioate
CID 20764785
CID 59990220
CID 59990220
1-O-butyl 5-O-ethyl 4-methyl-2-(1-sulfanylethenylsulfanyl)pentanedioate
CID 59993612
Diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate
CID 59993623
Diethyl 2-ethoxycarbothioylsulfanyl-4-methylpentanedioate
CID 89708087
Ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate
CID 91552686
Diethyl 2-methylsulfanylcarbothioylhexanedioate
CID 10913356
Dimethyl 3-[(2-methyl-1,3-dithian-2-yl)methyl]pentanedioate
CID 21726703
4-[(1,3-Dithian-2-yl)methyl]-4-(ethoxycarbonyl)hexanoate
CID 71443212
Diethyl 2-(ethylsulfanylmethyl)pentanedioate
CID 121014042
(1,5-diethoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid
CID 157776007
(5-ethoxy-1-methoxy-4-methyl-1,5-dioxopentan-2-yl)sulfanylmethanethioic S-acid
CID 159602685

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate (CID 134986656) is 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate is CCOC(=O)C(CC)CC(SC)(SC)C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate?
The InChIKey is FSYBFSYCUQWCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-6-9(10(13)16-7-2)8-12(17-4,18-5)11(14)15-3/h9H,6-8H2,1-5H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate?
5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate has a molecular weight of 294.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate is sourced from PubChem (CID 134986656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).