[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid

C8H18N2O2S2 — CID 23619551

IUPAC[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid
SMILESCCN(CC)CCSSN(C)C(=O)O
InChIInChI=1S/C8H18N2O2S2/c1-4-10(5-2)6-7-13-14-9(3)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyBQPREQYMYBBGFG-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.23
Rot. Bonds7

About [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid

[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid (PubChem CID 23619551) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid
PubChem CID23619551
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Name[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid
SMILESCCN(CC)CCSSN(C)C(=O)O
InChIInChI=1S/C8H18N2O2S2/c1-4-10(5-2)6-7-13-14-9(3)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyBQPREQYMYBBGFG-UHFFFAOYSA-N
XLogP2.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl-methylcarbamic acid;dihydrochloride
CID 143842500
2-[2-(diethylamino)ethylsulfanyl]pentanoic acid
CID 83038190
methyl(methylsulfanyl)carbamic acid
CID 19961063
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
4-[2-(diethylamino)ethylsulfanyl]-2-ethylbut-2-enoic acid
CID 77100829
3-[bis[3-(diethylamino)propyl]amino]propanamide
CID 87989478
acetic acid;N',N'-diethylethane-1,2-diamine
CID 175226296
(Z)-4-[3-(diethylamino)propyl-ethylamino]-2-methylbut-2-enoic acid
CID 102994735
carbonic acid;2-diethoxyphosphorylsulfanyl-N,N-diethylethanamine;ethene
CID 87674337
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid?
The IUPAC name of [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid (CID 23619551) is [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid.
What is the SMILES notation for [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid?
The canonical SMILES for [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid is CCN(CC)CCSSN(C)C(=O)O.
What is the InChIKey of [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid?
The InChIKey is BQPREQYMYBBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-4-10(5-2)6-7-13-14-9(3)8(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid?
[2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid has a molecular weight of 238.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)ethyldisulfanyl]-methylcarbamic acid is sourced from PubChem (CID 23619551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).