2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

C14H18BrNOS — CID 787786

IUPAC2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C14H18BrNOS/c15-13-6-4-5-12(9-13)10-18-11-14(17)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2
InChIKeyYUYYOUDVNNTGBH-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.69
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 787786) has the molecular formula C14H18BrNOS and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID787786
Molecular FormulaC14H18BrNOS
Molecular Weight328.27 g/mol
Exact Mass327.03
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C14H18BrNOS/c15-13-6-4-5-12(9-13)10-18-11-14(17)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2
InChIKeyYUYYOUDVNNTGBH-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 787786) is 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCc1cccc(Br)c1)N1CCCCC1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is YUYYOUDVNNTGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-13-6-4-5-12(9-13)10-18-11-14(17)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10-11H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 328.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 787786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).