1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione

C12H21NO2S — CID 107454936

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H21NO2S/c1-10(14)4-5-11(15)13-7-6-12(2,3)16-9-8-13/h4-9H2,1-3H3
InChIKeyGARPBWRYPQFLRJ-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.10
Rot. Bonds3

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione

1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione (PubChem CID 107454936) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
PubChem CID107454936
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C12H21NO2S/c1-10(14)4-5-11(15)13-7-6-12(2,3)16-9-8-13/h4-9H2,1-3H3
InChIKeyGARPBWRYPQFLRJ-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 115910476
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
4-amino-1-(2,2-dimethylthiomorpholin-4-yl)butan-1-one;hydrochloride
CID 119328228
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 107454712
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-ethylpiperidin-4-yl)methanone
CID 107454654

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione (CID 107454936) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione is CC(=O)CCC(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione?
The InChIKey is GARPBWRYPQFLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(14)4-5-11(15)13-7-6-12(2,3)16-9-8-13/h4-9H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione has a molecular weight of 243.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione is sourced from PubChem (CID 107454936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).