1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

C14H19NOS — CID 62030884

IUPAC1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCc1ccccc1C(=O)CN1CCCSCC1
InChIInChI=1S/C14H19NOS/c1-12-5-2-3-6-13(12)14(16)11-15-7-4-9-17-10-8-15/h2-3,5-6H,4,7-11H2,1H3
InChIKeyFIXRXGOIBMONSD-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.62
Rot. Bonds3

About 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (PubChem CID 62030884) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
PubChem CID62030884
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCc1ccccc1C(=O)CN1CCCSCC1
InChIInChI=1S/C14H19NOS/c1-12-5-2-3-6-13(12)14(16)11-15-7-4-9-17-10-8-15/h2-3,5-6H,4,7-11H2,1H3
InChIKeyFIXRXGOIBMONSD-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-3-(1,4-thiazepan-4-yl)propan-1-one
CID 62630561
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
1-(2-methylphenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794322
1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 55210788
1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
CID 114237550
(2-methylphenyl)-[2-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725405
2-(3-ethylpiperidin-1-yl)-1-(2-methylphenyl)ethanone
CID 43797125
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-2-one
CID 62025083
1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030887
N-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 103196880
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylphenyl)ethanone
CID 82691118

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (CID 62030884) is 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is Cc1ccccc1C(=O)CN1CCCSCC1.
What is the InChIKey of 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is FIXRXGOIBMONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-12-5-2-3-6-13(12)14(16)11-15-7-4-9-17-10-8-15/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 249.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 62030884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).