4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one

C16H23NO2S — CID 143233026

IUPAC4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one
SMILESCCCCOc1ccc(CN2CCSCCC2=O)cc1
InChIInChI=1S/C16H23NO2S/c1-2-3-10-19-15-6-4-14(5-7-15)13-17-9-12-20-11-8-16(17)18/h4-7H,2-3,8-13H2,1H3
InChIKeyJTIZCPBXDLEJCI-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.33
Rot. Bonds6

About 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one

4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one (PubChem CID 143233026) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one
PubChem CID143233026
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one
SMILESCCCCOc1ccc(CN2CCSCCC2=O)cc1
InChIInChI=1S/C16H23NO2S/c1-2-3-10-19-15-6-4-14(5-7-15)13-17-9-12-20-11-8-16(17)18/h4-7H,2-3,8-13H2,1H3
InChIKeyJTIZCPBXDLEJCI-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one?
The IUPAC name of 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one (CID 143233026) is 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one?
The canonical SMILES for 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one is CCCCOc1ccc(CN2CCSCCC2=O)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one?
The InChIKey is JTIZCPBXDLEJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-3-10-19-15-6-4-14(5-7-15)13-17-9-12-20-11-8-16(17)18/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one?
4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one has a molecular weight of 293.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)methyl]-1,4-thiazepan-5-one is sourced from PubChem (CID 143233026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).