[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate

C16H28O4S2 — CID 87477925

IUPAC[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate
SMILESCC(C)(S)C(=O)OCC1(COC(=O)C(C)(C)S)CCCCC1
InChIInChI=1S/C16H28O4S2/c1-14(2,21)12(17)19-10-16(8-6-5-7-9-16)11-20-13(18)15(3,4)22/h21-22H,5-11H2,1-4H3
InChIKeyVVUQRIOLSYDHJZ-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.44
Rot. Bonds6

About [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate

[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate (PubChem CID 87477925) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate
PubChem CID87477925
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate
SMILESCC(C)(S)C(=O)OCC1(COC(=O)C(C)(C)S)CCCCC1
InChIInChI=1S/C16H28O4S2/c1-14(2,21)12(17)19-10-16(8-6-5-7-9-16)11-20-13(18)15(3,4)22/h21-22H,5-11H2,1-4H3
InChIKeyVVUQRIOLSYDHJZ-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate?
The IUPAC name of [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate (CID 87477925) is [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate is CC(C)(S)C(=O)OCC1(COC(=O)C(C)(C)S)CCCCC1.
What is the InChIKey of [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate?
The InChIKey is VVUQRIOLSYDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2/c1-14(2,21)12(17)19-10-16(8-6-5-7-9-16)11-20-13(18)15(3,4)22/h21-22H,5-11H2,1-4H3.
What are the key properties of [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate?
[1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate has a molecular weight of 348.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]cyclohexyl]methyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 87477925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).