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

C11H24N2O3S — CID 114083818

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol
SMILESCCNC(C)(CO)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H24N2O3S/c1-3-12-11(2,10-14)9-13-5-4-7-17(15,16)8-6-13/h12,14H,3-10H2,1-2H3
InChIKeyAKTOICDWHJYUMF-UHFFFAOYSA-N
MW264.39 g/mol
LogP-0.53
Rot. Bonds5

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

3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol (PubChem CID 114083818) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol
PubChem CID114083818
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol
SMILESCCNC(C)(CO)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H24N2O3S/c1-3-12-11(2,10-14)9-13-5-4-7-17(15,16)8-6-13/h12,14H,3-10H2,1-2H3
InChIKeyAKTOICDWHJYUMF-UHFFFAOYSA-N
XLogP-0.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-2-methyl-3-(4-methylazepan-1-yl)propan-1-ol
CID 64788999
3-(4-tert-butylpiperazin-1-yl)-2-(ethylamino)-2-methylpropan-1-ol
CID 64826782
3-(azepan-1-yl)-2-methyl-2-(propylamino)propan-1-ol
CID 64795636
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentan-2-ol
CID 106291187
2-(ethylamino)-3-[4-(methoxymethyl)piperidin-1-yl]-2-methylpropan-1-ol
CID 64791191
3-(azepan-1-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 64796730
3-(8-azaspiro[4.5]decan-8-yl)-2-methyl-2-(propylamino)propan-1-ol
CID 64789656
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
CID 103578357
3-(2,6-dimethylmorpholin-4-yl)-2-(ethylamino)-2-methylpropan-1-ol
CID 64795630
2-(ethylamino)-3-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-1-ol
CID 64787073
2-(ethylamino)-2-methyl-3-(2-methylmorpholin-4-yl)propan-1-ol
CID 64798661
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylbutanoic acid
CID 62270127

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol (CID 114083818) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol is CCNC(C)(CO)CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol?
The InChIKey is AKTOICDWHJYUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-3-12-11(2,10-14)9-13-5-4-7-17(15,16)8-6-13/h12,14H,3-10H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol?
3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol has a molecular weight of 264.39 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(ethylamino)-2-methylpropan-1-ol is sourced from PubChem (CID 114083818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).