N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium

C11H26N2O2S2 — CID 134871455

IUPACN-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.OCCOCCNC(=S)[S-]
InChIInChI=1S/C6H15N.C5H11NO2S2/c1-4-7(5-2)6-3;7-2-4-8-3-1-6-5(9)10/h4-6H2,1-3H3;7H,1-4H2,(H2,6,9,10)
InChIKeyIBXLSRHQKHWIDK-UHFFFAOYSA-N
MW282.47 g/mol
LogP-0.65
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium

N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium (PubChem CID 134871455) has the molecular formula C11H26N2O2S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium
PubChem CID134871455
Molecular FormulaC11H26N2O2S2
Molecular Weight282.47 g/mol
Exact Mass282.14
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.OCCOCCNC(=S)[S-]
InChIInChI=1S/C6H15N.C5H11NO2S2/c1-4-7(5-2)6-3;7-2-4-8-3-1-6-5(9)10/h4-6H2,1-3H3;7H,1-4H2,(H2,6,9,10)
InChIKeyIBXLSRHQKHWIDK-UHFFFAOYSA-N
XLogP-0.65
TPSA45.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)carbamodithioate;triethylazanium
CID 22766663
2-(2-Aminoethoxy)-1-(diethylamino)ethanol
CID 57026530
2-[2-(ethylamino)ethoxy]ethanol;N-methylmethanamine
CID 88095384
2-[Ethyl-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethyl]amino]ethanol
CID 88992406
1,4,10-Trioxa-7,13-diazacyclopentadecane-7-carbodithioic acid
CID 89811885
2-[Methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]ethanol
CID 123656294
2-[2-[2-[2-[2-(Ethylamino)ethoxy]ethoxy]ethyl-methylamino]ethoxy]ethanol
CID 123824867
2-(2-Hydroxyethoxy)ethylcarbamodithioic acid
CID 129932045
1-[Methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]ethanol
CID 167520021
2-[2-[2-[2-(Ethylamino)ethoxy]ethylamino]ethoxy]ethanol
CID 14611726
Diethyl-[2-(2-hydroxyethoxy)ethyl]azanium
CID 36689329
2-[Ethyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanethioamide
CID 61901564

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium (CID 134871455) is N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium is CC[NH+](CC)CC.OCCOCCNC(=S)[S-].
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium?
The InChIKey is IBXLSRHQKHWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C5H11NO2S2/c1-4-7(5-2)6-3;7-2-4-8-3-1-6-5(9)10/h4-6H2,1-3H3;7H,1-4H2,(H2,6,9,10).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium?
N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium has a molecular weight of 282.47 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]carbamodithioate;triethylazanium is sourced from PubChem (CID 134871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).