2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate

C14H28O4S2 — CID 142963716

IUPAC2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate
SMILESCCCCS1(C)OC(C)CC(CC(=O)OCCSC)O1
InChIInChI=1S/C14H28O4S2/c1-5-6-9-20(4)17-12(2)10-13(18-20)11-14(15)16-7-8-19-3/h12-13H,5-11H2,1-4H3
InChIKeyCPVATCWIASFDFQ-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.54
Rot. Bonds8

About 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate

2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate (PubChem CID 142963716) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate
PubChem CID142963716
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate
SMILESCCCCS1(C)OC(C)CC(CC(=O)OCCSC)O1
InChIInChI=1S/C14H28O4S2/c1-5-6-9-20(4)17-12(2)10-13(18-20)11-14(15)16-7-8-19-3/h12-13H,5-11H2,1-4H3
InChIKeyCPVATCWIASFDFQ-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2-Bis(methylsulfanyl)-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894709
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
Tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135076391
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59036969
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 88849466
Methyl 6-(acetylsulfanylmethyl)oxane-3-carboxylate
CID 134423935
Methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
CID 134606536
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771242
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771243
Methyl 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 20771259

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate?
The IUPAC name of 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate (CID 142963716) is 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate.
What is the SMILES notation for 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate?
The canonical SMILES for 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate is CCCCS1(C)OC(C)CC(CC(=O)OCCSC)O1.
What is the InChIKey of 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate?
The InChIKey is CPVATCWIASFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-5-6-9-20(4)17-12(2)10-13(18-20)11-14(15)16-7-8-19-3/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate?
2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate has a molecular weight of 324.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-(2-butyl-2,6-dimethyl-1,3,2-dioxathian-4-yl)acetate is sourced from PubChem (CID 142963716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).