N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide

C12H21NO3S — CID 103800983

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2(C)CCCS2)O1
InChIInChI=1S/C12H21NO3S/c1-11(2)15-8-9(16-11)7-13-10(14)12(3)5-4-6-17-12/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyAKFGCQXTVNZRSW-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.54
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide (PubChem CID 103800983) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide
PubChem CID103800983
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2(C)CCCS2)O1
InChIInChI=1S/C12H21NO3S/c1-11(2)15-8-9(16-11)7-13-10(14)12(3)5-4-6-17-12/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyAKFGCQXTVNZRSW-UHFFFAOYSA-N
XLogP1.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide (CID 103800983) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide is CC1(C)OCC(CNC(=O)C2(C)CCCS2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide?
The InChIKey is AKFGCQXTVNZRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(2)15-8-9(16-11)7-13-10(14)12(3)5-4-6-17-12/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide has a molecular weight of 259.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 103800983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).