ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate

C14H24O2S2 — CID 11822346

IUPACethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CC2CCCCC2)SCCCS1
InChIInChI=1S/C14H24O2S2/c1-2-16-13(15)14(17-9-6-10-18-14)11-12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyHHVJKVUJHQYDIC-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate

ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate (PubChem CID 11822346) has the molecular formula C14H24O2S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate
PubChem CID11822346
Molecular FormulaC14H24O2S2
Molecular Weight288.48 g/mol
Exact Mass288.12
IUPAC Nameethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(CC2CCCCC2)SCCCS1
InChIInChI=1S/C14H24O2S2/c1-2-16-13(15)14(17-9-6-10-18-14)11-12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyHHVJKVUJHQYDIC-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
2-Cyclohexyl-2,2-bis(ethylsulfanyl)acetic acid
CID 12478384
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 2-(3-oxocyclohexyl)-1,3-dithiane-2-carboxylate
CID 135043347
Cyclopropanecarboxylic acid,-2-pentyl, ethyl(-2-butylthio) ester
CID 575688
5-(7-Isopropyl-10-methyl-1,5-dithia-spiro[5.5]undec-2-yl)-pentanoic acid, methyl ester
CID 586423
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate (CID 11822346) is ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate is CCOC(=O)C1(CC2CCCCC2)SCCCS1.
What is the InChIKey of ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate?
The InChIKey is HHVJKVUJHQYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S2/c1-2-16-13(15)14(17-9-6-10-18-14)11-12-7-4-3-5-8-12/h12H,2-11H2,1H3.
What are the key properties of ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate?
ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate has a molecular weight of 288.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexylmethyl)-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 11822346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).