cyclohexyl benzylsulfanylformate

C14H18O2S — CID 14740472

IUPACcyclohexyl benzylsulfanylformate
SMILESO=C(OC1CCCCC1)SCc1ccccc1
InChIInChI=1S/C14H18O2S/c15-14(16-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyCMWWKOQBXSKODX-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.39
Rot. Bonds3

About cyclohexyl benzylsulfanylformate

cyclohexyl benzylsulfanylformate (PubChem CID 14740472) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is cyclohexyl benzylsulfanylformate.

Molecular Properties

Compound Namecyclohexyl benzylsulfanylformate
PubChem CID14740472
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namecyclohexyl benzylsulfanylformate
SMILESO=C(OC1CCCCC1)SCc1ccccc1
InChIInChI=1S/C14H18O2S/c15-14(16-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyCMWWKOQBXSKODX-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl (phenyldisulfanyl)formate
CID 88806895
cyclododecyl 4-phenylbutanoate
CID 23159480
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
cyclopropyl 2-phenylacetate
CID 135066962
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
dicyclohexyl 2-phenylpropanedioate
CID 130210180

Frequently Asked Questions

What is the IUPAC name of cyclohexyl benzylsulfanylformate?
The IUPAC name of cyclohexyl benzylsulfanylformate (CID 14740472) is cyclohexyl benzylsulfanylformate.
What is the SMILES notation for cyclohexyl benzylsulfanylformate?
The canonical SMILES for cyclohexyl benzylsulfanylformate is O=C(OC1CCCCC1)SCc1ccccc1.
What is the InChIKey of cyclohexyl benzylsulfanylformate?
The InChIKey is CMWWKOQBXSKODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of cyclohexyl benzylsulfanylformate?
cyclohexyl benzylsulfanylformate has a molecular weight of 250.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl benzylsulfanylformate is sourced from PubChem (CID 14740472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).