1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate

C8H18N2O6S3-2 — CID 174757057

IUPAC1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate
SMILESNC(CCCS(=O)(=O)CCCC(N)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C8H20N2O6S3/c9-7(17(11)12)3-1-5-19(15,16)6-2-4-8(10)18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/p-2
InChIKeyZESQRLVZBHKZLK-UHFFFAOYSA-L
MW334.44 g/mol
LogP-1.71
Rot. Bonds10

About 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate

1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate (PubChem CID 174757057) has the molecular formula C8H18N2O6S3-2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate.

Molecular Properties

Compound Name1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate
PubChem CID174757057
Molecular FormulaC8H18N2O6S3-2
Molecular Weight334.44 g/mol
Exact Mass334.03
IUPAC Name1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate
SMILESNC(CCCS(=O)(=O)CCCC(N)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C8H20N2O6S3/c9-7(17(11)12)3-1-5-19(15,16)6-2-4-8(10)18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/p-2
InChIKeyZESQRLVZBHKZLK-UHFFFAOYSA-L
XLogP-1.71
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-5-(4-methylpentylsulfonyl)pentane-2-sulfinate
CID 175548955
6-ethylsulfonyl-2-methylsulfonylhexan-3-amine
CID 115865472
8-propylsulfonyloctan-4-amine
CID 106732204
4-decylsulfonylbutan-2-amine
CID 81195492
1,4-bis(2-chloroethylsulfonyl)pentane
CID 22119404
1-ethylsulfonyl-5-methyloctan-4-amine
CID 115865333
3-(3-aminopropylsulfonyl)propan-1-amine;dihydrochloride
CID 14585889
lithium;amino(fluoro)methanesulfinate;hydride
CID 174808925
5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780
3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate?
The IUPAC name of 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate (CID 174757057) is 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate.
What is the SMILES notation for 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate?
The canonical SMILES for 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate is NC(CCCS(=O)(=O)CCCC(N)S(=O)[O-])S(=O)[O-].
What is the InChIKey of 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate?
The InChIKey is ZESQRLVZBHKZLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H20N2O6S3/c9-7(17(11)12)3-1-5-19(15,16)6-2-4-8(10)18(13)14/h7-8H,1-6,9-10H2,(H,11,12)(H,13,14)/p-2.
What are the key properties of 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate?
1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate has a molecular weight of 334.44 g/mol, XLogP of -1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-amino-4-sulfinatobutyl)sulfonylbutane-1-sulfinate is sourced from PubChem (CID 174757057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).