2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid

C7H15NOS3 — CID 3080224

IUPAC2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid
SMILESCCSCCOCCNC(=S)S
InChIInChI=1S/C7H15NOS3/c1-2-12-6-5-9-4-3-8-7(10)11/h2-6H2,1H3,(H2,8,10,11)
InChIKeyJNIUXWGDKXLJEH-UHFFFAOYSA-N
MW225.40 g/mol
LogP1.56
Rot. Bonds7

About 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid

2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid (PubChem CID 3080224) has the molecular formula C7H15NOS3 and a molecular weight of 225.40 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid
PubChem CID3080224
Molecular FormulaC7H15NOS3
Molecular Weight225.40 g/mol
Exact Mass225.03
IUPAC Name2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid
SMILESCCSCCOCCNC(=S)S
InChIInChI=1S/C7H15NOS3/c1-2-12-6-5-9-4-3-8-7(10)11/h2-6H2,1H3,(H2,8,10,11)
InChIKeyJNIUXWGDKXLJEH-UHFFFAOYSA-N
XLogP1.56
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylsulfanylethoxy)ethanesulfinic acid
CID 140919024
2-(dithiocarboxyamino)ethylcarbamodithioic acid;(methyldisulfanyl)methane
CID 158207882
2-(2-ethylsulfanylethoxy)ethanesulfonic acid
CID 140919026
tris[2-(2-ethylsulfanylethoxy)ethyl] borate
CID 11812524
2-but-3-enoxy-N-(2-ethylsulfanylethyl)ethanamine
CID 104668737
2-(methylamino)ethylcarbamodithioic acid
CID 90890805
2-[2-(carbamothioylamino)ethoxy]ethylthiourea
CID 56622418
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
CID 174889042
1-(2-butoxyethyl)-3-propylthiourea
CID 115595496
O-methyl 2-ethylsulfanylethylsulfanylmethanethioate
CID 126992841
3-trimethoxysilylpropylcarbamodithioic acid
CID 14513088
2-ethylsulfanylethoxy-hydroxy-methyl-sulfanylidene-λ5-phosphane
CID 154166943

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid?
The IUPAC name of 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid (CID 3080224) is 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid?
The canonical SMILES for 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid is CCSCCOCCNC(=S)S.
What is the InChIKey of 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid?
The InChIKey is JNIUXWGDKXLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS3/c1-2-12-6-5-9-4-3-8-7(10)11/h2-6H2,1H3,(H2,8,10,11).
What are the key properties of 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid?
2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid has a molecular weight of 225.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethoxy)ethylcarbamodithioic acid is sourced from PubChem (CID 3080224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).