1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one

C16H20BrNOS — CID 156684440

IUPAC1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrNOS/c17-13-4-6-14(7-5-13)20-12-16(8-9-16)11-18-10-2-1-3-15(18)19/h4-7H,1-3,8-12H2
InChIKeyWRCZCGBINAEBFV-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.33
Rot. Bonds5

About 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one

1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one (PubChem CID 156684440) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one
PubChem CID156684440
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC Name1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one
SMILESO=C1CCCCN1CC1(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrNOS/c17-13-4-6-14(7-5-13)20-12-16(8-9-16)11-18-10-2-1-3-15(18)19/h4-7H,1-3,8-12H2
InChIKeyWRCZCGBINAEBFV-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one (CID 156684440) is 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one is O=C1CCCCN1CC1(CSc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one?
The InChIKey is WRCZCGBINAEBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c17-13-4-6-14(7-5-13)20-12-16(8-9-16)11-18-10-2-1-3-15(18)19/h4-7H,1-3,8-12H2.
What are the key properties of 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one?
1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one has a molecular weight of 354.31 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-bromophenyl)sulfanylmethyl]cyclopropyl]methyl]piperidin-2-one is sourced from PubChem (CID 156684440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).