2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone

C13H25NO5S2 — CID 136537108

IUPAC2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)N1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C13H25NO5S2/c1-12(2,3)21(18,19)10-11(15)14-7-6-13(4,5)20(16,17)9-8-14/h6-10H2,1-5H3
InChIKeyUTHKLXYZRFTETC-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.63
Rot. Bonds2

About 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone

2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone (PubChem CID 136537108) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
PubChem CID136537108
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC Name2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC(=O)N1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C13H25NO5S2/c1-12(2,3)21(18,19)10-11(15)14-7-6-13(4,5)20(16,17)9-8-14/h6-10H2,1-5H3
InChIKeyUTHKLXYZRFTETC-UHFFFAOYSA-N
XLogP0.63
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butylsulfonyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 99698290
2-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 119337416
2-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropan-1-one;hydrochloride
CID 119337411
3-amino-1-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 119337414
5-[3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137182339
[4-(4-bromophenyl)oxan-4-yl]-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 154805448
(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
CID 146086971
3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79559362
N-(2-methyl-2-methylsulfonylpropyl)piperidine-1-carboxamide
CID 115675126
1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97485383
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 99839284

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone (CID 136537108) is 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone is CC(C)(C)S(=O)(=O)CC(=O)N1CCC(C)(C)S(=O)(=O)CC1.
What is the InChIKey of 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
The InChIKey is UTHKLXYZRFTETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c1-12(2,3)21(18,19)10-11(15)14-7-6-13(4,5)20(16,17)9-8-14/h6-10H2,1-5H3.
What are the key properties of 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone?
2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone has a molecular weight of 339.48 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 136537108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).