2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

C14H17ClFNOS — CID 838643

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1c(F)cccc1Cl)N1CCCCC1
InChIInChI=1S/C14H17ClFNOS/c15-12-5-4-6-13(16)11(12)9-19-10-14(18)17-7-2-1-3-8-17/h4-6H,1-3,7-10H2
InChIKeyGCZJIMSENAKYNR-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.72
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 838643) has the molecular formula C14H17ClFNOS and a molecular weight of 301.81 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID838643
Molecular FormulaC14H17ClFNOS
Molecular Weight301.81 g/mol
Exact Mass301.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1c(F)cccc1Cl)N1CCCCC1
InChIInChI=1S/C14H17ClFNOS/c15-12-5-4-6-13(16)11(12)9-19-10-14(18)17-7-2-1-3-8-17/h4-6H,1-3,7-10H2
InChIKeyGCZJIMSENAKYNR-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexylacetamide
CID 967744
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 989122
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 2230214
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2-chloro-6-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157049
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 94726162

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 838643) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCc1c(F)cccc1Cl)N1CCCCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is GCZJIMSENAKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNOS/c15-12-5-4-6-13(16)11(12)9-19-10-14(18)17-7-2-1-3-8-17/h4-6H,1-3,7-10H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 301.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 838643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).