N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid

C16H24ClNO5S — CID 2934127

IUPACN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNOS.C2H2O4/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12,16H,3,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXGLCLQZHYPCNAW-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.99
Rot. Bonds9

About N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid

N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid (PubChem CID 2934127) has the molecular formula C16H24ClNO5S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid
PubChem CID2934127
Molecular FormulaC16H24ClNO5S
Molecular Weight377.89 g/mol
Exact Mass377.11
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNOS.C2H2O4/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12,16H,3,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXGLCLQZHYPCNAW-UHFFFAOYSA-N
XLogP2.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 52.99
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid (CID 2934127) is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid?
The InChIKey is XGLCLQZHYPCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS.C2H2O4/c1-3-12(2)16-8-9-17-10-11-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,12,16H,3,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid?
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid has a molecular weight of 377.89 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2934127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).