1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane

C8H17N2O3S3- — CID 57293728

IUPAC1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
SMILESCCSCCSCCN(C(=O)NC)S(=O)[O-]
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-10(16(12)13)8(11)9-2/h3-7H2,1-2H3,(H,9,11)(H,12,13)/p-1
InChIKeyYDMGFUFADYRUHU-UHFFFAOYSA-M
MW285.44 g/mol
LogP0.91
Rot. Bonds8

About 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane

1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane (PubChem CID 57293728) has the molecular formula C8H17N2O3S3- and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane.

Molecular Properties

Compound Name1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
PubChem CID57293728
Molecular FormulaC8H17N2O3S3-
Molecular Weight285.44 g/mol
Exact Mass285.04
IUPAC Name1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane
SMILESCCSCCSCCN(C(=O)NC)S(=O)[O-]
InChIInChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-10(16(12)13)8(11)9-2/h3-7H2,1-2H3,(H,9,11)(H,12,13)/p-1
InChIKeyYDMGFUFADYRUHU-UHFFFAOYSA-M
XLogP0.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane?
The IUPAC name of 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane (CID 57293728) is 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane.
What is the SMILES notation for 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane?
The canonical SMILES for 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane is CCSCCSCCN(C(=O)NC)S(=O)[O-].
What is the InChIKey of 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane?
The InChIKey is YDMGFUFADYRUHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O3S3/c1-3-14-6-7-15-5-4-10(16(12)13)8(11)9-2/h3-7H2,1-2H3,(H,9,11)(H,12,13)/p-1.
What are the key properties of 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane?
1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane has a molecular weight of 285.44 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethylsulfanyl)-2-[methylcarbamoyl(sulfinato)amino]ethane is sourced from PubChem (CID 57293728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).