1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

C15H21NOS — CID 62031456

IUPAC1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCCSCC2)c1
InChIInChI=1S/C15H21NOS/c1-12-4-5-13(2)14(10-12)15(17)11-16-6-3-8-18-9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyUVOQBDXXOYVWBM-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.93
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (PubChem CID 62031456) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
PubChem CID62031456
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCCSCC2)c1
InChIInChI=1S/C15H21NOS/c1-12-4-5-13(2)14(10-12)15(17)11-16-6-3-8-18-9-7-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyUVOQBDXXOYVWBM-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.93
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
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261
1-(2-methoxy-4-methylphenyl)-2-thiomorpholin-4-ylethanone
CID 62050975
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)ethanone
CID 61445683
1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 55210788
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
2-(1,3-dihydroisoindol-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 62206452
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
1-(2,5-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836556
1-(2,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972910
4-[2-(2,5-dimethylphenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66085532

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (CID 62031456) is 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is Cc1ccc(C)c(C(=O)CN2CCCSCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is UVOQBDXXOYVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-12-4-5-13(2)14(10-12)15(17)11-16-6-3-8-18-9-7-16/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 263.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 62031456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).