S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate

C14H16BrNO2S — CID 4279008

IUPACS-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate
SMILESO=C(CSC(=O)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2
InChIKeyIBXKTJOJKPNPOG-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.97
Rot. Bonds3

About S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate

S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate (PubChem CID 4279008) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate.

Molecular Properties

Compound NameS-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate
PubChem CID4279008
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC NameS-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate
SMILESO=C(CSC(=O)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO2S/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2
InChIKeyIBXKTJOJKPNPOG-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate?
The IUPAC name of S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate (CID 4279008) is S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate.
What is the SMILES notation for S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate?
The canonical SMILES for S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate is O=C(CSC(=O)N1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate?
The InChIKey is IBXKTJOJKPNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2.
What are the key properties of S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate?
S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate has a molecular weight of 342.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbothioate is sourced from PubChem (CID 4279008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).