[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate

C16H26O4S2 — CID 21014804

IUPAC[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate
SMILESCOCC1CSC(COC(=O)C2CCC(C(C)=O)CC2)CS1
InChIInChI=1S/C16H26O4S2/c1-11(17)12-3-5-13(6-4-12)16(18)20-8-15-10-21-14(7-19-2)9-22-15/h12-15H,3-10H2,1-2H3
InChIKeyTUZQLLABERTZFC-UHFFFAOYSA-N
MW346.51 g/mol
LogP2.79
Rot. Bonds6

About [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate

[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate (PubChem CID 21014804) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate
PubChem CID21014804
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate
SMILESCOCC1CSC(COC(=O)C2CCC(C(C)=O)CC2)CS1
InChIInChI=1S/C16H26O4S2/c1-11(17)12-3-5-13(6-4-12)16(18)20-8-15-10-21-14(7-19-2)9-22-15/h12-15H,3-10H2,1-2H3
InChIKeyTUZQLLABERTZFC-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate?
The IUPAC name of [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate (CID 21014804) is [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate.
What is the SMILES notation for [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate?
The canonical SMILES for [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate is COCC1CSC(COC(=O)C2CCC(C(C)=O)CC2)CS1.
What is the InChIKey of [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate?
The InChIKey is TUZQLLABERTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c1-11(17)12-3-5-13(6-4-12)16(18)20-8-15-10-21-14(7-19-2)9-22-15/h12-15H,3-10H2,1-2H3.
What are the key properties of [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate?
[5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)-1,4-dithian-2-yl]methyl 4-acetylcyclohexane-1-carboxylate is sourced from PubChem (CID 21014804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).