bis(2-hydroxyethyl)carbamodithioic acid;ethane

C7H17NO2S2 — CID 163298580

IUPACbis(2-hydroxyethyl)carbamodithioic acid;ethane
SMILESCC.OCCN(CCO)C(=S)S
InChIInChI=1S/C5H11NO2S2.C2H6/c7-3-1-6(2-4-8)5(9)10;1-2/h7-8H,1-4H2,(H,9,10);1-2H3
InChIKeyIMOSHMFBASMXJJ-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.51
Rot. Bonds4

About bis(2-hydroxyethyl)carbamodithioic acid;ethane

bis(2-hydroxyethyl)carbamodithioic acid;ethane (PubChem CID 163298580) has the molecular formula C7H17NO2S2 and a molecular weight of 211.35 g/mol. Its IUPAC name is bis(2-hydroxyethyl)carbamodithioic acid;ethane.

Molecular Properties

Compound Namebis(2-hydroxyethyl)carbamodithioic acid;ethane
PubChem CID163298580
Molecular FormulaC7H17NO2S2
Molecular Weight211.35 g/mol
Exact Mass211.07
IUPAC Namebis(2-hydroxyethyl)carbamodithioic acid;ethane
SMILESCC.OCCN(CCO)C(=S)S
InChIInChI=1S/C5H11NO2S2.C2H6/c7-3-1-6(2-4-8)5(9)10;1-2/h7-8H,1-4H2,(H,9,10);1-2H3
InChIKeyIMOSHMFBASMXJJ-UHFFFAOYSA-N
XLogP0.51
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium [4-[dithiocarboxy(2-hydroxyethyl)amino]-2,3-dihydroxybutyl]-(2-hydroxyethyl)carbamodithioic acid
CID 54603814
N,N-bis(2-hydroxyethyl)carbamodithioate
CID 4524302
di(hexacosyl)carbamodithioic acid
CID 154512280
ethyl(hydroxymethyl)carbamodithioic acid
CID 101457611
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dioctylcarbamodithioic acid;hydrate
CID 174703129
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
alumane;diethylcarbamodithioic acid
CID 174602064
diethylcarbamodithioic acid;lanthanum
CID 174709287
CID 157101395
CID 157101395
azane;diethylcarbamodithioic acid;hydrate
CID 174606289
CID 87899973
CID 87899973

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)carbamodithioic acid;ethane?
The IUPAC name of bis(2-hydroxyethyl)carbamodithioic acid;ethane (CID 163298580) is bis(2-hydroxyethyl)carbamodithioic acid;ethane.
What is the SMILES notation for bis(2-hydroxyethyl)carbamodithioic acid;ethane?
The canonical SMILES for bis(2-hydroxyethyl)carbamodithioic acid;ethane is CC.OCCN(CCO)C(=S)S.
What is the InChIKey of bis(2-hydroxyethyl)carbamodithioic acid;ethane?
The InChIKey is IMOSHMFBASMXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S2.C2H6/c7-3-1-6(2-4-8)5(9)10;1-2/h7-8H,1-4H2,(H,9,10);1-2H3.
What are the key properties of bis(2-hydroxyethyl)carbamodithioic acid;ethane?
bis(2-hydroxyethyl)carbamodithioic acid;ethane has a molecular weight of 211.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)carbamodithioic acid;ethane is sourced from PubChem (CID 163298580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).