1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one

C11H21NOS — CID 107300674

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NOS/c1-9(2)10(13)12-6-5-11(3,4)14-8-7-12/h9H,5-8H2,1-4H3
InChIKeyLTXFDVOKUBFSLN-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.39
Rot. Bonds1

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one (PubChem CID 107300674) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
PubChem CID107300674
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H21NOS/c1-9(2)10(13)12-6-5-11(3,4)14-8-7-12/h9H,5-8H2,1-4H3
InChIKeyLTXFDVOKUBFSLN-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-oxopropanethioamide
CID 107455059
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
1-(7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 130721457
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
1-(4-amino-4-methylpiperidin-1-yl)-2-methylpropan-1-one;hydrochloride
CID 130891514
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
2-amino-2-cyclopropyl-1-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107454692
7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
CID 107265793

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one (CID 107300674) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
The InChIKey is LTXFDVOKUBFSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-9(2)10(13)12-6-5-11(3,4)14-8-7-12/h9H,5-8H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one has a molecular weight of 215.36 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 107300674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).