2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone

C14H17ClFNO3S — CID 124736122

IUPAC2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1
InChIInChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1
InChIKeyORZLJUFTYSEXGL-CHNSCGDPSA-N
MW333.81 g/mol
LogP2.08
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone

2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 124736122) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
PubChem CID124736122
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1
InChIInChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1
InChIKeyORZLJUFTYSEXGL-CHNSCGDPSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone (CID 124736122) is 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone is C[C@H]1CN(C(=O)COc2ccc(F)cc2Cl)CC[S@@](=O)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is ORZLJUFTYSEXGL-CHNSCGDPSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c1-10-7-17(4-5-21(19)9-10)14(18)8-20-13-3-2-11(16)6-12(13)15/h2-3,6,10H,4-5,7-9H2,1H3/t10-,21+/m0/s1.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone?
2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 333.81 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 124736122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).