N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide

C13H25NO3S — CID 102915000

IUPACN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)12(10(3)4)7-14-13(15)11-5-6-18(16,17)8-11/h9-12H,5-8H2,1-4H3,(H,14,15)
InChIKeySTUSKHOTNYJXJI-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.47
Rot. Bonds5

About N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide

N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 102915000) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID102915000
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)12(10(3)4)7-14-13(15)11-5-6-18(16,17)8-11/h9-12H,5-8H2,1-4H3,(H,14,15)
InChIKeySTUSKHOTNYJXJI-UHFFFAOYSA-N
XLogP1.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
2-[[(1,1-dioxothiolane-3-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220299
N-(2-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 113258709
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
tert-butyl N-[(2S)-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 95620427
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
3-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551301
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide (CID 102915000) is N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide is CC(C)C(CNC(=O)C1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is STUSKHOTNYJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)12(10(3)4)7-14-13(15)11-5-6-18(16,17)8-11/h9-12H,5-8H2,1-4H3,(H,14,15).
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 275.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 102915000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).