N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid

C16H24ClNO5S — CID 2924039

IUPACN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNOS.C2H2O4/c1-2-3-8-16-9-10-17-11-12-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,16H,2-3,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyNXEZRQIXMQBWIB-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.99
Rot. Bonds10

About N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid

N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid (PubChem CID 2924039) 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-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid
PubChem CID2924039
Molecular FormulaC16H24ClNO5S
Molecular Weight377.89 g/mol
Exact Mass377.11
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNOS.C2H2O4/c1-2-3-8-16-9-10-17-11-12-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,16H,2-3,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyNXEZRQIXMQBWIB-UHFFFAOYSA-N
XLogP2.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
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-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid (CID 2924039) is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid is CCCCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid?
The InChIKey is NXEZRQIXMQBWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS.C2H2O4/c1-2-3-8-16-9-10-17-11-12-18-14-6-4-13(15)5-7-14;3-1(4)2(5)6/h4-7,16H,2-3,8-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid?
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]butan-1-amine;oxalic acid has a molecular weight of 377.89 g/mol, XLogP of 2.99, 10 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-1-amine;oxalic acid is sourced from PubChem (CID 2924039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).