3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol

C11H23NO3S — CID 103935804

IUPAC3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-3-11(13,4-2)10-12-6-5-8-16(14,15)9-7-12/h13H,3-10H2,1-2H3
InChIKeyMGQCSVHUVVVSFP-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.66
Rot. Bonds4

About 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol

3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol (PubChem CID 103935804) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
PubChem CID103935804
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-3-11(13,4-2)10-12-6-5-8-16(14,15)9-7-12/h13H,3-10H2,1-2H3
InChIKeyMGQCSVHUVVVSFP-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.66
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
4-(2-Methylsulfonylethyl)-1-propylazepan-4-ol
CID 65153668
4-(3-Ethylsulfonylpropyl)-1-propylazepan-4-ol
CID 65153670
1-Ethyl-4-(2-methylsulfonylethyl)azepan-4-ol
CID 65153719
1-Ethyl-4-(3-ethylsulfonylpropyl)azepan-4-ol
CID 65153721
1-Methyl-4-(2-methylsulfonylethyl)azepan-4-ol
CID 65153769
4-(3-Ethylsulfonylpropyl)-1-methylazepan-4-ol
CID 65153771
3-Ethyl-1-(3-ethylsulfonylpropyl)azetidin-3-ol
CID 65930086
1,1-Dioxo-4-[[pentyl(propan-2-yl)amino]methyl]thian-4-ol
CID 71914293

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol (CID 103935804) is 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol is CCC(O)(CC)CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The InChIKey is MGQCSVHUVVVSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-3-11(13,4-2)10-12-6-5-8-16(14,15)9-7-12/h13H,3-10H2,1-2H3.
What are the key properties of 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol has a molecular weight of 249.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol is sourced from PubChem (CID 103935804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).