2-(2-pentoxyethoxy)ethoxymethanethioic S-acid

C10H20O4S — CID 87914127

IUPAC2-(2-pentoxyethoxy)ethoxymethanethioic S-acid
SMILESCCCCCOCCOCCOC(=O)S
InChIInChI=1S/C10H20O4S/c1-2-3-4-5-12-6-7-13-8-9-14-10(11)15/h2-9H2,1H3,(H,11,15)
InChIKeyMENNTNCQNALWPC-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.28
Rot. Bonds10

About 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid

2-(2-pentoxyethoxy)ethoxymethanethioic S-acid (PubChem CID 87914127) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid.

Molecular Properties

Compound Name2-(2-pentoxyethoxy)ethoxymethanethioic S-acid
PubChem CID87914127
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-(2-pentoxyethoxy)ethoxymethanethioic S-acid
SMILESCCCCCOCCOCCOC(=O)S
InChIInChI=1S/C10H20O4S/c1-2-3-4-5-12-6-7-13-8-9-14-10(11)15/h2-9H2,1H3,(H,11,15)
InChIKeyMENNTNCQNALWPC-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)ethoxymethanethioic S-acid
CID 87914074
2-(2-decoxyethoxy)ethyl acetate
CID 526732
2-(2-butoxyethoxy)ethyl hexyl carbonate
CID 87247659
2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]acetamide
CID 171838427
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
bis(2-octadecoxyethyl) (E)-but-2-enedioate
CID 175154746
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
2-hexoxyethyl 2-methylpropanoate
CID 88618751

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid?
The IUPAC name of 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid (CID 87914127) is 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid.
What is the SMILES notation for 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid?
The canonical SMILES for 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid is CCCCCOCCOCCOC(=O)S.
What is the InChIKey of 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid?
The InChIKey is MENNTNCQNALWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-2-3-4-5-12-6-7-13-8-9-14-10(11)15/h2-9H2,1H3,(H,11,15).
What are the key properties of 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid?
2-(2-pentoxyethoxy)ethoxymethanethioic S-acid has a molecular weight of 236.33 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentoxyethoxy)ethoxymethanethioic S-acid is sourced from PubChem (CID 87914127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).