2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate

C8H16N2O5S2 — CID 175461081

IUPAC2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate
SMILESCC(=O)NCCOS(=O)(=O)C(S)CNC(C)=O
InChIInChI=1S/C8H16N2O5S2/c1-6(11)9-3-4-15-17(13,14)8(16)5-10-7(2)12/h8,16H,3-5H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyYMGKLGDQFZNSDY-UHFFFAOYSA-N
MW284.36 g/mol
LogP-1.14
Rot. Bonds7

About 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate

2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate (PubChem CID 175461081) has the molecular formula C8H16N2O5S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate.

Molecular Properties

Compound Name2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate
PubChem CID175461081
Molecular FormulaC8H16N2O5S2
Molecular Weight284.36 g/mol
Exact Mass284.05
IUPAC Name2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate
SMILESCC(=O)NCCOS(=O)(=O)C(S)CNC(C)=O
InChIInChI=1S/C8H16N2O5S2/c1-6(11)9-3-4-15-17(13,14)8(16)5-10-7(2)12/h8,16H,3-5H2,1-2H3,(H,9,11)(H,10,12)
InChIKeyYMGKLGDQFZNSDY-UHFFFAOYSA-N
XLogP-1.14
TPSA101.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 101042984
Calcium bis(2-(acetylamino)ethanesulphonate)
CID 20521520
Einecs 304-639-9
CID 71301264
N-[2-(2-acetamidoethylsulfonylsulfanyl)ethyl]acetamide
CID 23652641
Diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate
CID 134873116
(2-Amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
CID 25216530
ZINC bis(2-acetamidoethanesulfonate)
CID 44193017
2-(2-Acetamidoethoxy)ethanesulfonate
CID 59247715

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate?
The IUPAC name of 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate (CID 175461081) is 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate.
What is the SMILES notation for 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate?
The canonical SMILES for 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate is CC(=O)NCCOS(=O)(=O)C(S)CNC(C)=O.
What is the InChIKey of 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate?
The InChIKey is YMGKLGDQFZNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S2/c1-6(11)9-3-4-15-17(13,14)8(16)5-10-7(2)12/h8,16H,3-5H2,1-2H3,(H,9,11)(H,10,12).
What are the key properties of 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate?
2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate has a molecular weight of 284.36 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-acetamido-1-sulfanylethanesulfonate is sourced from PubChem (CID 175461081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).