S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate

C12H21NO4S — CID 129026287

IUPACS-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate
SMILESCC(=O)NCC(C)(C)SC(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-7-11(2,3)18-10(15)9-6-16-12(4,5)17-9/h9H,6-7H2,1-5H3,(H,13,14)
InChIKeyGSIROZUUQKRDST-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.31
Rot. Bonds4

About S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate

S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate (PubChem CID 129026287) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate.

Molecular Properties

Compound NameS-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate
PubChem CID129026287
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC NameS-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate
SMILESCC(=O)NCC(C)(C)SC(=O)C1COC(C)(C)O1
InChIInChI=1S/C12H21NO4S/c1-8(14)13-7-11(2,3)18-10(15)9-6-16-12(4,5)17-9/h9H,6-7H2,1-5H3,(H,13,14)
InChIKeyGSIROZUUQKRDST-UHFFFAOYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-diethyl-3-oxopropanamide
CID 23240176
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
CID 68635756
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbutan-1-one
CID 130410565
N-(2-methyl-2-nitrososulfanylpropyl)acetamide
CID 10080907
4-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-one
CID 135039821
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]acetamide
CID 106658128
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] trifluoromethanesulfonate
CID 100943789

Frequently Asked Questions

What is the IUPAC name of S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The IUPAC name of S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate (CID 129026287) is S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate.
What is the SMILES notation for S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The canonical SMILES for S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate is CC(=O)NCC(C)(C)SC(=O)C1COC(C)(C)O1.
What is the InChIKey of S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate?
The InChIKey is GSIROZUUQKRDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-8(14)13-7-11(2,3)18-10(15)9-6-16-12(4,5)17-9/h9H,6-7H2,1-5H3,(H,13,14).
What are the key properties of S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate?
S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate has a molecular weight of 275.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-acetamido-2-methylpropan-2-yl) 2,2-dimethyl-1,3-dioxolane-4-carbothioate is sourced from PubChem (CID 129026287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).