1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone

C14H17BrOS — CID 63119723

IUPAC1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrOS/c15-13-7-3-6-12(8-13)14(16)10-17-9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyBDVXUTPXTXKNCJ-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.56
Rot. Bonds5

About 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone

1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone (PubChem CID 63119723) has the molecular formula C14H17BrOS and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
PubChem CID63119723
Molecular FormulaC14H17BrOS
Molecular Weight313.26 g/mol
Exact Mass312.02
IUPAC Name1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H17BrOS/c15-13-7-3-6-12(8-13)14(16)10-17-9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyBDVXUTPXTXKNCJ-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 63407663
1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 43219961
1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
CID 64640185
1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79670715
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
[2-(3-bromophenyl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 23733164
1-(3-bromophenyl)-2-cyclohexylsulfinylethanone
CID 64639949
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone (CID 63119723) is 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone is O=C(CSCC1CCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone?
The InChIKey is BDVXUTPXTXKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrOS/c15-13-7-3-6-12(8-13)14(16)10-17-9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2.
What are the key properties of 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone?
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone has a molecular weight of 313.26 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone is sourced from PubChem (CID 63119723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).