sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate

C10H20NNaO4S3 — CID 134328561

IUPACsodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
SMILESCC(NC(=O)CCCCC(S)CCS)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H21NO4S3.Na/c1-8(18(13,14)15)11-10(12)5-3-2-4-9(17)6-7-16;/h8-9,16-17H,2-7H2,1H3,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySZXDFASBHQVAHQ-UHFFFAOYSA-M
MW337.46 g/mol
LogP-1.82
Rot. Bonds9

About sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate

sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate (PubChem CID 134328561) has the molecular formula C10H20NNaO4S3 and a molecular weight of 337.46 g/mol. Its IUPAC name is sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
PubChem CID134328561
Molecular FormulaC10H20NNaO4S3
Molecular Weight337.46 g/mol
Exact Mass337.05
IUPAC Namesodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate
SMILESCC(NC(=O)CCCCC(S)CCS)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H21NO4S3.Na/c1-8(18(13,14)15)11-10(12)5-3-2-4-9(17)6-7-16;/h8-9,16-17H,2-7H2,1H3,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeySZXDFASBHQVAHQ-UHFFFAOYSA-M
XLogP-1.82
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 5-1.82
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_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate?
The IUPAC name of sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate (CID 134328561) is sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate.
What is the SMILES notation for sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate?
The canonical SMILES for sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate is CC(NC(=O)CCCCC(S)CCS)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate?
The InChIKey is SZXDFASBHQVAHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO4S3.Na/c1-8(18(13,14)15)11-10(12)5-3-2-4-9(17)6-7-16;/h8-9,16-17H,2-7H2,1H3,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate?
sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate has a molecular weight of 337.46 g/mol, XLogP of -1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[6,8-bis(sulfanyl)octanoylamino]ethanesulfonate is sourced from PubChem (CID 134328561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).