cyclohexyl 2-phenylsulfanylacetate

C14H18O2S — CID 533051

IUPACcyclohexyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC1CCCCC1
InChIInChI=1S/C14H18O2S/c15-14(16-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeySIRIXPOWYMQWOJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.65
Rot. Bonds4

About cyclohexyl 2-phenylsulfanylacetate

cyclohexyl 2-phenylsulfanylacetate (PubChem CID 533051) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is cyclohexyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namecyclohexyl 2-phenylsulfanylacetate
PubChem CID533051
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namecyclohexyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC1CCCCC1
InChIInChI=1S/C14H18O2S/c15-14(16-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeySIRIXPOWYMQWOJ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-phenylsulfanylacetate?
The IUPAC name of cyclohexyl 2-phenylsulfanylacetate (CID 533051) is cyclohexyl 2-phenylsulfanylacetate.
What is the SMILES notation for cyclohexyl 2-phenylsulfanylacetate?
The canonical SMILES for cyclohexyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-phenylsulfanylacetate?
The InChIKey is SIRIXPOWYMQWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2.
What are the key properties of cyclohexyl 2-phenylsulfanylacetate?
cyclohexyl 2-phenylsulfanylacetate has a molecular weight of 250.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-phenylsulfanylacetate is sourced from PubChem (CID 533051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).