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

C12H25NO3S — CID 81413030

IUPAC2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-12(4-2,10-14)9-13-11-5-7-17(15,16)8-6-11/h11,13-14H,3-10H2,1-2H3
InChIKeyNVWQJKHHAMHWNB-UHFFFAOYSA-N
MW263.40 g/mol
LogP0.95
Rot. Bonds6

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

2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol (PubChem CID 81413030) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
PubChem CID81413030
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO3S/c1-3-12(4-2,10-14)9-13-11-5-7-17(15,16)8-6-11/h11,13-14H,3-10H2,1-2H3
InChIKeyNVWQJKHHAMHWNB-UHFFFAOYSA-N
XLogP0.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol (CID 81413030) is 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol?
The InChIKey is NVWQJKHHAMHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-3-12(4-2,10-14)9-13-11-5-7-17(15,16)8-6-11/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol?
2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol has a molecular weight of 263.40 g/mol, XLogP of 0.95, 6 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]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 81413030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).