S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate

C18H30O4S2 — CID 19378121

IUPACS-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCC1CC(OC1=O)C(C)(C)SC(=O)C(C)(C)C
InChIInChI=1S/C18H30O4S2/c1-16(2,3)14(20)23-10-11-9-12(22-13(11)19)18(7,8)24-15(21)17(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyQJMGCYSSDWFPGD-UHFFFAOYSA-N
MW374.60 g/mol
LogP4.60
Rot. Bonds8

About S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate

S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate (PubChem CID 19378121) has the molecular formula C18H30O4S2 and a molecular weight of 374.60 g/mol. Its IUPAC name is S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate
PubChem CID19378121
Molecular FormulaC18H30O4S2
Molecular Weight374.60 g/mol
Exact Mass374.16
IUPAC NameS-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCC1CC(OC1=O)C(C)(C)SC(=O)C(C)(C)C
InChIInChI=1S/C18H30O4S2/c1-16(2,3)14(20)23-10-11-9-12(22-13(11)19)18(7,8)24-15(21)17(4,5)6/h11-12H,9-10H2,1-8H3
InChIKeyQJMGCYSSDWFPGD-UHFFFAOYSA-N
XLogP4.60
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity512

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

Propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 19096304
Ethyl 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
CID 19096319
5-[2-Methyl-1-(oxan-2-ylsulfanyl)propan-2-yl]-3-(oxan-2-ylsulfanylmethyl)oxolan-2-one
CID 19378069
4-(1-Allylthio-1-methylethyl)-2-allylthiomethyl-4-butanolide
CID 19378071
3,5-Bis(tert-butylsulfanylmethyl)oxolan-2-one
CID 19378138
4-[3-[3-[3-(5-Oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
CID 20633436
S-[[(3R,5R)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate
CID 22856939
(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one
CID 22856943
propan-2-yl (5R)-5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 53790698
trans-4-Ethoxycarbonyl-2-(1-mercapto-1-methylethyl)tetrahydrothiophene
CID 54037313
Bis(3-methylbutyl) thiolane-2,5-dicarboxylate
CID 54037380
S-[[(2R,4S)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
CID 57242719

Frequently Asked Questions

What is the IUPAC name of S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate (CID 19378121) is S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCC1CC(OC1=O)C(C)(C)SC(=O)C(C)(C)C.
What is the InChIKey of S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate?
The InChIKey is QJMGCYSSDWFPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S2/c1-16(2,3)14(20)23-10-11-9-12(22-13(11)19)18(7,8)24-15(21)17(4,5)6/h11-12H,9-10H2,1-8H3.
What are the key properties of S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate?
S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate has a molecular weight of 374.60 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-[2-(2,2-dimethylpropanoylsulfanyl)propan-2-yl]-2-oxooxolan-3-yl]methyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 19378121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).