1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one

C15H21NOS — CID 62630561

IUPAC1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
SMILESCc1ccccc1C(=O)CCN1CCCSCC1
InChIInChI=1S/C15H21NOS/c1-13-5-2-3-6-14(13)15(17)7-9-16-8-4-11-18-12-10-16/h2-3,5-6H,4,7-12H2,1H3
InChIKeyAACIFNAQBOAGCT-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.01
Rot. Bonds4

About 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one

1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 62630561) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID62630561
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
SMILESCc1ccccc1C(=O)CCN1CCCSCC1
InChIInChI=1S/C15H21NOS/c1-13-5-2-3-6-14(13)15(17)7-9-16-8-4-11-18-12-10-16/h2-3,5-6H,4,7-12H2,1H3
InChIKeyAACIFNAQBOAGCT-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030884
3-(8-azaspiro[4.5]decan-8-yl)-1-(2-methylphenyl)propan-1-one
CID 63159990
3-(4,4-diethylpiperidin-1-yl)-1-(2-methylphenyl)propan-1-one
CID 63482480
ethane;1-phenyl-3-thiomorpholin-4-ylpropan-1-one
CID 91194535
1-(4-methylnaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050959
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
(2-methylphenyl)-[2-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725405
3-(3-hydroxy-4-methylpiperidin-1-yl)-1-(2-methylphenyl)propan-1-one
CID 102966821
3-(1,4-thiazepan-4-yl)propanoic acid
CID 61419192
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
CID 82753538
3-thiomorpholin-4-yl-1-thiophen-2-ylpropan-1-one
CID 170859322

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one (CID 62630561) is 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one is Cc1ccccc1C(=O)CCN1CCCSCC1.
What is the InChIKey of 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is AACIFNAQBOAGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-13-5-2-3-6-14(13)15(17)7-9-16-8-4-11-18-12-10-16/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one?
1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 263.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 62630561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).