1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid

C16H23ClN2O4S — CID 2944314

IUPAC1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid
SMILESClc1ccc(SCCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2S.C2H2O4/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h3-6,16H,1-2,7-12H2;(H,3,4)(H,5,6)
InChIKeyQONGAEKJNXJYHD-UHFFFAOYSA-N
MW374.89 g/mol
LogP2.27
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid

1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid (PubChem CID 2944314) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid
PubChem CID2944314
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid
SMILESClc1ccc(SCCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H21ClN2S.C2H2O4/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h3-6,16H,1-2,7-12H2;(H,3,4)(H,5,6)
InChIKeyQONGAEKJNXJYHD-UHFFFAOYSA-N
XLogP2.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.27
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 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid (CID 2944314) is 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid is Clc1ccc(SCCCCN2CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid?
The InChIKey is QONGAEKJNXJYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S.C2H2O4/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17;3-1(4)2(5)6/h3-6,16H,1-2,7-12H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid?
1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid has a molecular weight of 374.89 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanylbutyl]piperazine;oxalic acid is sourced from PubChem (CID 2944314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).