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

C15H20ClNO5S — CID 2922909

IUPACN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNOS.C2H2O4/c1-2-7-15-8-9-16-10-11-17-13-5-3-12(14)4-6-13;3-1(4)2(5)6/h2-6,15H,1,7-11H2;(H,3,4)(H,5,6)
InChIKeyRZDBXSCYKSNZAN-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.38
Rot. Bonds9

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

N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 2922909) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID2922909
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNOS.C2H2O4/c1-2-7-15-8-9-16-10-11-17-13-5-3-12(14)4-6-13;3-1(4)2(5)6/h2-6,15H,1,7-11H2;(H,3,4)(H,5,6)
InChIKeyRZDBXSCYKSNZAN-UHFFFAOYSA-N
XLogP2.38
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Glycine, N-[2-[(4-chlorophenyl)thio]ethyl]-
CID 10243619
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-propanamine oxalate
CID 2922778
4-{4-[(4-Chlorophenyl)thio]butyl}morpholine oxalate
CID 2923637
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-1-butanamine oxalate
CID 2924039
4-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)morpholine oxalate
CID 2924336
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)piperidine oxalate
CID 2924458
N-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethyl)-2-butanamine oxalate
CID 2934127
4-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)-2,6-dimethylmorpholine oxalate
CID 2935107
1-(2-{2-[(4-Chlorophenyl)thio]ethoxy}ethyl)azepane oxalate
CID 2944033
1-{2-[(4-Chlorophenyl)thio]ethyl}piperazine oxalate
CID 2944755
Acetic acid, ((4-chlorophenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 55470
2-({4-[(4-Chlorophenyl)thio]butyl}amino)ethanol ethanedioate (salt)
CID 2922902

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid (CID 2922909) is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The InChIKey is RZDBXSCYKSNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS.C2H2O4/c1-2-7-15-8-9-16-10-11-17-13-5-3-12(14)4-6-13;3-1(4)2(5)6/h2-6,15H,1,7-11H2;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 361.85 g/mol, XLogP of 2.38, 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]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2922909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).