tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate

C15H26O4S2 — CID 135076391

IUPACtert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
SMILESCC(=O)OC(CCCC(=O)OC(C)(C)C)C1SCCCS1
InChIInChI=1S/C15H26O4S2/c1-11(16)18-12(14-20-9-6-10-21-14)7-5-8-13(17)19-15(2,3)4/h12,14H,5-10H2,1-4H3
InChIKeyKPTGUHVYYNDLSC-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate

tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate (PubChem CID 135076391) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
PubChem CID135076391
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
SMILESCC(=O)OC(CCCC(=O)OC(C)(C)C)C1SCCCS1
InChIInChI=1S/C15H26O4S2/c1-11(16)18-12(14-20-9-6-10-21-14)7-5-8-13(17)19-15(2,3)4/h12,14H,5-10H2,1-4H3
InChIKeyKPTGUHVYYNDLSC-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
CID 134878913
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
[(2S,4R)-4-tert-butylsulfanyl-6-oxooxan-2-yl]methyl acetate
CID 101943462
methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate
CID 102245028
2-Methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate
CID 142963716
Tert-butyl 5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 164188264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate?
The IUPAC name of tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate (CID 135076391) is tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate.
What is the SMILES notation for tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate?
The canonical SMILES for tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate is CC(=O)OC(CCCC(=O)OC(C)(C)C)C1SCCCS1.
What is the InChIKey of tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate?
The InChIKey is KPTGUHVYYNDLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-11(16)18-12(14-20-9-6-10-21-14)7-5-8-13(17)19-15(2,3)4/h12,14H,5-10H2,1-4H3.
What are the key properties of tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate?
tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate has a molecular weight of 334.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate is sourced from PubChem (CID 135076391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).