2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid

C14H29NO4S2 — CID 46786043

IUPAC2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid
SMILESCCCCSCCNCCSCCCC.O=C(O)C(=O)O
InChIInChI=1S/C12H27NS2.C2H2O4/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKYOLTNZEBMQEEV-UHFFFAOYSA-N
MW339.52 g/mol
LogP2.80
Rot. Bonds12

About 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid

2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid (PubChem CID 46786043) has the molecular formula C14H29NO4S2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid
PubChem CID46786043
Molecular FormulaC14H29NO4S2
Molecular Weight339.52 g/mol
Exact Mass339.15
IUPAC Name2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid
SMILESCCCCSCCNCCSCCCC.O=C(O)C(=O)O
InChIInChI=1S/C12H27NS2.C2H2O4/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKYOLTNZEBMQEEV-UHFFFAOYSA-N
XLogP2.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid 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-butylsulfanyl-N-(2-dodecylsulfanylethyl)ethanamine
CID 3428035
N'-(2-butylsulfanylethyl)ethane-1,2-diamine
CID 11275341
3-[2-(hexylamino)ethylsulfanyl]propan-1-ol
CID 106309422
3-[3-(dodecylamino)propylsulfanyl]propanoic acid
CID 142462167
N-butyl-2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetamide
CID 106310465
bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
CID 171700708
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374
oxalic acid;pentane
CID 158926498
1-ethyl-3-(2-pentylsulfanylethyl)urea
CID 141077298
3-[2-(2-propylsulfonylethylamino)ethylsulfanyl]propan-1-ol
CID 106310342
3-butylsulfanyl-N-methylpropan-1-amine
CID 22163545

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid?
The IUPAC name of 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid (CID 46786043) is 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid.
What is the SMILES notation for 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid?
The canonical SMILES for 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid is CCCCSCCNCCSCCCC.O=C(O)C(=O)O.
What is the InChIKey of 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid?
The InChIKey is KYOLTNZEBMQEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS2.C2H2O4/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2;3-1(4)2(5)6/h13H,3-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid?
2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid has a molecular weight of 339.52 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2-butylsulfanylethyl)ethanamine;oxalic acid is sourced from PubChem (CID 46786043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).