4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid

C8H14O4S2 — CID 82237024

IUPAC4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
SMILESCCSC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S2/c1-2-13-8(7(9)10)3-5-14(11,12)6-4-8/h2-6H2,1H3,(H,9,10)
InChIKeyOOUXNEROWHAMDX-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.77
Rot. Bonds3

About 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid

4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid (PubChem CID 82237024) has the molecular formula C8H14O4S2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
PubChem CID82237024
Molecular FormulaC8H14O4S2
Molecular Weight238.33 g/mol
Exact Mass238.03
IUPAC Name4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid
SMILESCCSC1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S2/c1-2-13-8(7(9)10)3-5-14(11,12)6-4-8/h2-6H2,1H3,(H,9,10)
InChIKeyOOUXNEROWHAMDX-UHFFFAOYSA-N
XLogP0.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-ethylsulfanylcyclohexane-1-carboxylic acid
CID 114989210
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
1-(2-ethoxy-2-oxoethyl)sulfanylcyclopentane-1-carboxylic acid
CID 114993494
4-(aminooxymethyl)-1,1-dioxothiane-4-carboxylic acid
CID 105480386
(4-fluoro-1,1-dioxothian-4-yl)methanol
CID 126845686
4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 61343481
4-(6-hydroxyhexyl)-1,1-dioxothiane-4-carboxylic acid
CID 146658372
methyl 1-ethylsulfanylcyclobutane-1-carboxylate
CID 117035078
1,1-dioxo-4-propylthiane-4-carboxamide
CID 118669204
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
4-methyl-1,1-dioxothian-4-amine
CID 58641892

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid (CID 82237024) is 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid is CCSC1(C(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is OOUXNEROWHAMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S2/c1-2-13-8(7(9)10)3-5-14(11,12)6-4-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid?
4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 82237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).