2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide

C12H23NO4S — CID 113240352

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide
SMILESCCCC(C)(O)CNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-3-5-12(2,15)9-13-11(14)7-10-4-6-18(16,17)8-10/h10,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyRDFHANLRJXJNSO-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.48
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide (PubChem CID 113240352) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide
PubChem CID113240352
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide
SMILESCCCC(C)(O)CNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-3-5-12(2,15)9-13-11(14)7-10-4-6-18(16,17)8-10/h10,15H,3-9H2,1-2H3,(H,13,14)
InChIKeyRDFHANLRJXJNSO-UHFFFAOYSA-N
XLogP0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65114161
2-(1,1-dioxothiolan-3-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 86908004
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 61263031
N-(1-amino-2-methylpropan-2-yl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 63193390
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95622373
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
CID 115977379
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 107846359
3-(cyclopropylamino)-N-(2-hydroxy-2-methylpentyl)propanamide
CID 106292266
N-(cyclopropylmethyl)-2-[(2-hydroxy-2-methylpentyl)amino]acetamide
CID 106292896
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593410

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide (CID 113240352) is 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide is CCCC(C)(O)CNC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide?
The InChIKey is RDFHANLRJXJNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-5-12(2,15)9-13-11(14)7-10-4-6-18(16,17)8-10/h10,15H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide has a molecular weight of 277.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide is sourced from PubChem (CID 113240352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).