2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid

C14H25NO5S2 — CID 71436049

IUPAC2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid
SMILESCc1cccc(OCCCCNCCS)c1C.O=S(=O)(O)O
InChIInChI=1S/C14H23NOS.H2O4S/c1-12-6-5-7-14(13(12)2)16-10-4-3-8-15-9-11-17;1-5(2,3)4/h5-7,15,17H,3-4,8-11H2,1-2H3;(H2,1,2,3,4)
InChIKeyLJTGSESRKCBTCS-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.33
Rot. Bonds8

About 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid

2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid (PubChem CID 71436049) has the molecular formula C14H25NO5S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid
PubChem CID71436049
Molecular FormulaC14H25NO5S2
Molecular Weight351.49 g/mol
Exact Mass351.12
IUPAC Name2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid
SMILESCc1cccc(OCCCCNCCS)c1C.O=S(=O)(O)O
InChIInChI=1S/C14H23NOS.H2O4S/c1-12-6-5-7-14(13(12)2)16-10-4-3-8-15-9-11-17;1-5(2,3)4/h5-7,15,17H,3-4,8-11H2,1-2H3;(H2,1,2,3,4)
InChIKeyLJTGSESRKCBTCS-UHFFFAOYSA-N
XLogP2.33
TPSA95.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[3-(2,3-dimethylphenoxy)propylamino]ethanol
CID 2249838
5-(2,3-dimethylphenoxy)-N-methylpentan-1-amine
CID 62455061
N'-[2-(2,3-dimethylphenoxy)ethyl]propane-1,3-diamine
CID 82339438
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
N-[2-(2,3-dimethylphenoxy)ethyl]propane-1-sulfonamide
CID 113100955
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
4-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033633
2-(2,3-dimethylphenoxy)-N-ethylethanamine;hydrochloride
CID 75531600
4-(2,3-dimethylphenoxy)butanehydrazide
CID 63574436
1-methyl-2-[6-[2-[2-[6-(2-methylphenoxy)hexylamino]ethylsulfanylsulfonyloxy]ethylamino]hexoxy]benzene
CID 21128115

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid (CID 71436049) is 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid is Cc1cccc(OCCCCNCCS)c1C.O=S(=O)(O)O.
What is the InChIKey of 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid?
The InChIKey is LJTGSESRKCBTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS.H2O4S/c1-12-6-5-7-14(13(12)2)16-10-4-3-8-15-9-11-17;1-5(2,3)4/h5-7,15,17H,3-4,8-11H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid?
2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid has a molecular weight of 351.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 71436049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).