methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate

C14H22O3S2 — CID 14435480

IUPACmethyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
SMILESCOC(=O)CC1(C(=O)C2CCCCC2)SCCCS1
InChIInChI=1S/C14H22O3S2/c1-17-12(15)10-14(18-8-5-9-19-14)13(16)11-6-3-2-4-7-11/h11H,2-10H2,1H3
InChIKeyLDSGFKAXTXCVPC-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate

methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate (PubChem CID 14435480) has the molecular formula C14H22O3S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
PubChem CID14435480
Molecular FormulaC14H22O3S2
Molecular Weight302.46 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
SMILESCOC(=O)CC1(C(=O)C2CCCCC2)SCCCS1
InChIInChI=1S/C14H22O3S2/c1-17-12(15)10-14(18-8-5-9-19-14)13(16)11-6-3-2-4-7-11/h11H,2-10H2,1H3
InChIKeyLDSGFKAXTXCVPC-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate?
The IUPAC name of methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate (CID 14435480) is methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate?
The canonical SMILES for methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate is COC(=O)CC1(C(=O)C2CCCCC2)SCCCS1.
What is the InChIKey of methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate?
The InChIKey is LDSGFKAXTXCVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S2/c1-17-12(15)10-14(18-8-5-9-19-14)13(16)11-6-3-2-4-7-11/h11H,2-10H2,1H3.
What are the key properties of methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate?
methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate has a molecular weight of 302.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate is sourced from PubChem (CID 14435480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).