[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate

C15H20O2S2 — CID 22460335

IUPAC[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SCSC2CCCCC2)cc1
InChIInChI=1S/C15H20O2S2/c1-12(16)17-13-7-9-15(10-8-13)19-11-18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3
InChIKeyOJWYSSPYMQPRTH-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.73
Rot. Bonds5

About [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate

[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate (PubChem CID 22460335) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate
PubChem CID22460335
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SCSC2CCCCC2)cc1
InChIInChI=1S/C15H20O2S2/c1-12(16)17-13-7-9-15(10-8-13)19-11-18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3
InChIKeyOJWYSSPYMQPRTH-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate?
The IUPAC name of [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate (CID 22460335) is [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate.
What is the SMILES notation for [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate?
The canonical SMILES for [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate is CC(=O)Oc1ccc(SCSC2CCCCC2)cc1.
What is the InChIKey of [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate?
The InChIKey is OJWYSSPYMQPRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-12(16)17-13-7-9-15(10-8-13)19-11-18-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3.
What are the key properties of [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate?
[4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate has a molecular weight of 296.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylsulfanylmethylsulfanyl)phenyl] acetate is sourced from PubChem (CID 22460335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).