methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate

C11H21NO4S — CID 43511750

IUPACmethyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C11H21NO4S/c1-8(2)10(11(13)16-3)12-9-4-6-17(14,15)7-5-9/h8-10,12H,4-7H2,1-3H3
InChIKeyUSBGQHLYXZBRSD-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate

methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate (PubChem CID 43511750) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate
PubChem CID43511750
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C11H21NO4S/c1-8(2)10(11(13)16-3)12-9-4-6-17(14,15)7-5-9/h8-10,12H,4-7H2,1-3H3
InChIKeyUSBGQHLYXZBRSD-UHFFFAOYSA-N
XLogP0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate (CID 43511750) is methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate is COC(=O)C(NC1CCS(=O)(=O)CC1)C(C)C.
What is the InChIKey of methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate?
The InChIKey is USBGQHLYXZBRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(2)10(11(13)16-3)12-9-4-6-17(14,15)7-5-9/h8-10,12H,4-7H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate?
methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate has a molecular weight of 263.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothian-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 43511750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).