3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one

C16H23NO2S — CID 124889612

IUPAC3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CC[S@@](=O)C[C@H](C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-3-5-15(6-4-13)16(18)7-8-17-9-10-20(19)12-14(2)11-17/h3-6,14H,7-12H2,1-2H3/t14-,20-/m1/s1
InChIKeyVVMOQKJANZUROF-JLTOFOAXSA-N
MW293.43 g/mol
LogP2.27
Rot. Bonds4

About 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one

3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one (PubChem CID 124889612) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one
PubChem CID124889612
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CC[S@@](=O)C[C@H](C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-13-3-5-15(6-4-13)16(18)7-8-17-9-10-20(19)12-14(2)11-17/h3-6,14H,7-12H2,1-2H3/t14-,20-/m1/s1
InChIKeyVVMOQKJANZUROF-JLTOFOAXSA-N
XLogP2.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one (CID 124889612) is 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2CC[S@@](=O)C[C@H](C)C2)cc1.
What is the InChIKey of 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is VVMOQKJANZUROF-JLTOFOAXSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-3-5-15(6-4-13)16(18)7-8-17-9-10-20(19)12-14(2)11-17/h3-6,14H,7-12H2,1-2H3/t14-,20-/m1/s1.
What are the key properties of 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one?
3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 124889612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).