cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate

C18H30O3S — CID 155253391

IUPACcyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
SMILESO=C(CCCCC(=S)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C18H30O3S/c19-17(20-15-9-3-1-4-10-15)13-7-8-14-18(22)21-16-11-5-2-6-12-16/h15-16H,1-14H2
InChIKeyMFAKCGFZMULYME-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.10
Rot. Bonds7

About cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate

cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate (PubChem CID 155253391) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate.

Molecular Properties

Compound Namecyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
PubChem CID155253391
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Namecyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate
SMILESO=C(CCCCC(=S)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C18H30O3S/c19-17(20-15-9-3-1-4-10-15)13-7-8-14-18(22)21-16-11-5-2-6-12-16/h15-16H,1-14H2
InChIKeyMFAKCGFZMULYME-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate?
The IUPAC name of cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate (CID 155253391) is cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate.
What is the SMILES notation for cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate?
The canonical SMILES for cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate is O=C(CCCCC(=S)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate?
The InChIKey is MFAKCGFZMULYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c19-17(20-15-9-3-1-4-10-15)13-7-8-14-18(22)21-16-11-5-2-6-12-16/h15-16H,1-14H2.
What are the key properties of cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate?
cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate has a molecular weight of 326.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-cyclohexyloxy-6-sulfanylidenehexanoate is sourced from PubChem (CID 155253391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).