2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate

C12H20O5S — CID 142769948

IUPAC2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
SMILESCC(OC(=O)OC1CCCCC1)C(=O)OCCS
InChIInChI=1S/C12H20O5S/c1-9(11(13)15-7-8-18)16-12(14)17-10-5-3-2-4-6-10/h9-10,18H,2-8H2,1H3
InChIKeyUAYZMZSCBSQUER-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.33
Rot. Bonds5

About 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate

2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate (PubChem CID 142769948) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate.

Molecular Properties

Compound Name2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
PubChem CID142769948
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
SMILESCC(OC(=O)OC1CCCCC1)C(=O)OCCS
InChIInChI=1S/C12H20O5S/c1-9(11(13)15-7-8-18)16-12(14)17-10-5-3-2-4-6-10/h9-10,18H,2-8H2,1H3
InChIKeyUAYZMZSCBSQUER-UHFFFAOYSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxycarbonyl-oxypropionic acid cyclohexyl ester
CID 129659992
Ethyl 2-cyclohexyloxycarbonyloxy-3,3,3-trifluoro-2-(4,4,5,5-tetrafluoro-5-sulfanylpentoxy)propanoate
CID 144371205
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
CID 57747491
Ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
CID 143823311
2,3-Bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
CID 157202459
2,3-Bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
CID 159056372
Cyclohexyl 3-sulfanylpropanoate;2-sulfanylbutyl 2-(2-methoxyethoxy)acetate
CID 160212085
Methyl (2S)-2-[(4-methoxyoxan-4-yl)oxy]-3-sulfanylpropanoate
CID 165341163

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate?
The IUPAC name of 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate (CID 142769948) is 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate.
What is the SMILES notation for 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate?
The canonical SMILES for 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate is CC(OC(=O)OC1CCCCC1)C(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate?
The InChIKey is UAYZMZSCBSQUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-9(11(13)15-7-8-18)16-12(14)17-10-5-3-2-4-6-10/h9-10,18H,2-8H2,1H3.
What are the key properties of 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate?
2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate has a molecular weight of 276.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate is sourced from PubChem (CID 142769948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).