cyclohexyl (phenyldisulfanyl)formate

C13H16O2S2 — CID 88806895

IUPACcyclohexyl (phenyldisulfanyl)formate
SMILESO=C(OC1CCCCC1)SSc1ccccc1
InChIInChI=1S/C13H16O2S2/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyQJWSMLZQTLBVEE-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.90
Rot. Bonds3

About cyclohexyl (phenyldisulfanyl)formate

cyclohexyl (phenyldisulfanyl)formate (PubChem CID 88806895) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is cyclohexyl (phenyldisulfanyl)formate.

Molecular Properties

Compound Namecyclohexyl (phenyldisulfanyl)formate
PubChem CID88806895
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Namecyclohexyl (phenyldisulfanyl)formate
SMILESO=C(OC1CCCCC1)SSc1ccccc1
InChIInChI=1S/C13H16O2S2/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyQJWSMLZQTLBVEE-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl benzylsulfanylformate
CID 14740472
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclohexyl 2-phenylpropanedioate
CID 130210180
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
cycloheptyl 2-anilinoacetate
CID 61303915
cycloheptyl hydrogen carbonate
CID 23179405
cyclohexyl 2-(benzenesulfonamido)acetate
CID 4983511
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
cyclododecyl 4-phenylbutanoate
CID 23159480
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (phenyldisulfanyl)formate?
The IUPAC name of cyclohexyl (phenyldisulfanyl)formate (CID 88806895) is cyclohexyl (phenyldisulfanyl)formate.
What is the SMILES notation for cyclohexyl (phenyldisulfanyl)formate?
The canonical SMILES for cyclohexyl (phenyldisulfanyl)formate is O=C(OC1CCCCC1)SSc1ccccc1.
What is the InChIKey of cyclohexyl (phenyldisulfanyl)formate?
The InChIKey is QJWSMLZQTLBVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of cyclohexyl (phenyldisulfanyl)formate?
cyclohexyl (phenyldisulfanyl)formate has a molecular weight of 268.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (phenyldisulfanyl)formate is sourced from PubChem (CID 88806895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).