2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol

C11H23NO3S — CID 62519087

IUPAC2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-3-11(4-2,9-13)12-10-5-7-16(14,15)8-6-10/h10,12-13H,3-9H2,1-2H3
InChIKeyNFNDKPKEMGTOMS-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.70
Rot. Bonds5

About 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol

2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol (PubChem CID 62519087) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
PubChem CID62519087
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-3-11(4-2,9-13)12-10-5-7-16(14,15)8-6-10/h10,12-13H,3-9H2,1-2H3
InChIKeyNFNDKPKEMGTOMS-UHFFFAOYSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851114
2-(cyclopentylamino)-2-ethylpropane-1,3-diol
CID 115924300
N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
2-ethyl-2-[(1-methylpiperidin-4-yl)amino]propane-1,3-diol
CID 115927628
2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 81413030
2-ethyl-2-(thian-4-ylamino)propane-1,3-diol
CID 115924302
3-[(1,1-dioxothian-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106184974
3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
CID 66168318
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
CID 43726170
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-2-ethylpropane-1,3-diol
CID 103935645
2-[(3-aminocyclohexyl)amino]-2-ethylpropane-1,3-diol
CID 107864835

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol (CID 62519087) is 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol is CCC(CC)(CO)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol?
The InChIKey is NFNDKPKEMGTOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-3-11(4-2,9-13)12-10-5-7-16(14,15)8-6-10/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol?
2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol has a molecular weight of 249.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol is sourced from PubChem (CID 62519087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).