1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol

C11H23NO3S — CID 104926800

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)11(3,13)9-12-5-4-7-16(14,15)8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyGUTDBEALRQFNPI-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.51
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol (PubChem CID 104926800) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
PubChem CID104926800
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)11(3,13)9-12-5-4-7-16(14,15)8-6-12/h10,13H,4-9H2,1-3H3
InChIKeyGUTDBEALRQFNPI-UHFFFAOYSA-N
XLogP0.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]cyclobutan-1-ol
CID 127456788
3-(7,7-Dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 121536548
(2S)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124874500
(2R)-3-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124874504
3-Ethyl-1-(3-ethylsulfonylpropyl)azetidin-3-ol
CID 65930086
1-(2-Ethylsulfonylethyl)-3-propan-2-ylazetidin-3-ol
CID 65938052
1-(3-Ethylsulfonylpropyl)-3-propan-2-ylazetidin-3-ol
CID 65939051
1-(3-Methylsulfonylpropyl)-3-propan-2-ylazetidin-3-ol
CID 65939439
1-(2-Methylsulfonylethyl)-3-propan-2-ylazetidin-3-ol
CID 65939666
1-[Ethyl(3-ethylsulfonylpropyl)amino]-2-methylpropan-2-ol
CID 79006146
1-[3-Ethylsulfonylpropyl(methyl)amino]-2-methylpropan-2-ol
CID 79006238
2,3-Dimethyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-2-ol
CID 102885603

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol (CID 104926800) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
The InChIKey is GUTDBEALRQFNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)11(3,13)9-12-5-4-7-16(14,15)8-6-12/h10,13H,4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol has a molecular weight of 249.38 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 104926800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).