2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate

C16H28O4S2 — CID 58944345

IUPAC2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
SMILESCC(C)(OC(=O)CS)C1CCC(C(C)(C)OC(=O)CS)CC1
InChIInChI=1S/C16H28O4S2/c1-15(2,19-13(17)9-21)11-5-7-12(8-6-11)16(3,4)20-14(18)10-22/h11-12,21-22H,5-10H2,1-4H3
InChIKeyMOJCKEWOECEGAF-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate

2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate (PubChem CID 58944345) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate.

Molecular Properties

Compound Name2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
PubChem CID58944345
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
SMILESCC(C)(OC(=O)CS)C1CCC(C(C)(C)OC(=O)CS)CC1
InChIInChI=1S/C16H28O4S2/c1-15(2,19-13(17)9-21)11-5-7-12(8-6-11)16(3,4)20-14(18)10-22/h11-12,21-22H,5-10H2,1-4H3
InChIKeyMOJCKEWOECEGAF-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate with MolForge

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Related Compounds

2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
CID 59440731
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
[1-methyl-4-[2-(3-sulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-sulfanylpropanoate
CID 59440725
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]cyclohexyl]propan-2-yl 2-hydroxypropanoate
CID 58944231
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate?
The IUPAC name of 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate (CID 58944345) is 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate.
What is the SMILES notation for 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate?
The canonical SMILES for 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate is CC(C)(OC(=O)CS)C1CCC(C(C)(C)OC(=O)CS)CC1.
What is the InChIKey of 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate?
The InChIKey is MOJCKEWOECEGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2/c1-15(2,19-13(17)9-21)11-5-7-12(8-6-11)16(3,4)20-14(18)10-22/h11-12,21-22H,5-10H2,1-4H3.
What are the key properties of 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate?
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate has a molecular weight of 348.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate is sourced from PubChem (CID 58944345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).