2-hydroxyethyl(trimethyl)azanium carbamodithioate

C6H16N2OS2 — CID 19870702

IUPAC2-hydroxyethyl(trimethyl)azanium carbamodithioate
SMILESC[N+](C)(C)CCO.NC(=S)[S-]
InChIInChI=1S/C5H14NO.CH3NS2/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H3,2,3,4)/q+1;/p-1
InChIKeyOFASEIYJUSHWPB-UHFFFAOYSA-M
MW196.34 g/mol
LogP-0.54
Rot. Bonds2

About 2-hydroxyethyl(trimethyl)azanium carbamodithioate

2-hydroxyethyl(trimethyl)azanium carbamodithioate (PubChem CID 19870702) has the molecular formula C6H16N2OS2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium carbamodithioate
PubChem CID19870702
Molecular FormulaC6H16N2OS2
Molecular Weight196.34 g/mol
Exact Mass196.07
IUPAC Name2-hydroxyethyl(trimethyl)azanium carbamodithioate
SMILESC[N+](C)(C)CCO.NC(=S)[S-]
InChIInChI=1S/C5H14NO.CH3NS2/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H3,2,3,4)/q+1;/p-1
InChIKeyOFASEIYJUSHWPB-UHFFFAOYSA-M
XLogP-0.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium carbamodithioate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium carbamodithioate (CID 19870702) is 2-hydroxyethyl(trimethyl)azanium carbamodithioate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium carbamodithioate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium carbamodithioate is C[N+](C)(C)CCO.NC(=S)[S-].
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium carbamodithioate?
The InChIKey is OFASEIYJUSHWPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.CH3NS2/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H3,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium carbamodithioate?
2-hydroxyethyl(trimethyl)azanium carbamodithioate has a molecular weight of 196.34 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium carbamodithioate is sourced from PubChem (CID 19870702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).