4-(2-sulfosulfanylethylamino)butoxybenzene

C12H19NO4S2 — CID 119088270

IUPAC4-(2-sulfosulfanylethylamino)butoxybenzene
SMILESO=S(=O)(O)SCCNCCCCOc1ccccc1
InChIInChI=1S/C12H19NO4S2/c14-19(15,16)18-11-9-13-8-4-5-10-17-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,14,15,16)
InChIKeyDLVHCLVKDDCDGP-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.97
Rot. Bonds10

About 4-(2-sulfosulfanylethylamino)butoxybenzene

4-(2-sulfosulfanylethylamino)butoxybenzene (PubChem CID 119088270) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(2-sulfosulfanylethylamino)butoxybenzene.

Molecular Properties

Compound Name4-(2-sulfosulfanylethylamino)butoxybenzene
PubChem CID119088270
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name4-(2-sulfosulfanylethylamino)butoxybenzene
SMILESO=S(=O)(O)SCCNCCCCOc1ccccc1
InChIInChI=1S/C12H19NO4S2/c14-19(15,16)18-11-9-13-8-4-5-10-17-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,14,15,16)
InChIKeyDLVHCLVKDDCDGP-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
1-chloro-4-[4-[2-[2-[4-(4-chlorophenoxy)butylamino]ethylsulfanylsulfonyloxy]ethylamino]butoxy]benzene
CID 21128191
N-(2-methoxyethyl)-6-phenoxyhexan-1-amine
CID 64503530
N-ethyl-5-phenoxypentan-1-amine
CID 54394184
10-phenoxydecane-1-sulfonic acid
CID 58984193
N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
CID 65023904
azane;pentoxybenzene;sulfuric acid
CID 173020031
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
ethane;N-methyl-2-[2-(5-phenoxypentylamino)ethylamino]acetamide
CID 156866580
5-[2-[2-(5-phenylsulfanylpentylamino)ethylsulfanylsulfonyloxy]ethylamino]pentylsulfanylbenzene
CID 21128197
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
CID 18793106

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfosulfanylethylamino)butoxybenzene?
The IUPAC name of 4-(2-sulfosulfanylethylamino)butoxybenzene (CID 119088270) is 4-(2-sulfosulfanylethylamino)butoxybenzene.
What is the SMILES notation for 4-(2-sulfosulfanylethylamino)butoxybenzene?
The canonical SMILES for 4-(2-sulfosulfanylethylamino)butoxybenzene is O=S(=O)(O)SCCNCCCCOc1ccccc1.
What is the InChIKey of 4-(2-sulfosulfanylethylamino)butoxybenzene?
The InChIKey is DLVHCLVKDDCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c14-19(15,16)18-11-9-13-8-4-5-10-17-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,14,15,16).
What are the key properties of 4-(2-sulfosulfanylethylamino)butoxybenzene?
4-(2-sulfosulfanylethylamino)butoxybenzene has a molecular weight of 305.42 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfosulfanylethylamino)butoxybenzene is sourced from PubChem (CID 119088270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).