cyclohexyl 2-phenylsulfanylpent-4-enoate

C17H22O2S — CID 132546122

IUPACcyclohexyl 2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)C(=O)OC1CCCCC1
InChIInChI=1S/C17H22O2S/c1-2-9-16(20-15-12-7-4-8-13-15)17(18)19-14-10-5-3-6-11-14/h2,4,7-8,12-14,16H,1,3,5-6,9-11H2
InChIKeyFJWJCEXMKCEWGC-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.60
Rot. Bonds6

About cyclohexyl 2-phenylsulfanylpent-4-enoate

cyclohexyl 2-phenylsulfanylpent-4-enoate (PubChem CID 132546122) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is cyclohexyl 2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namecyclohexyl 2-phenylsulfanylpent-4-enoate
PubChem CID132546122
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Namecyclohexyl 2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)C(=O)OC1CCCCC1
InChIInChI=1S/C17H22O2S/c1-2-9-16(20-15-12-7-4-8-13-15)17(18)19-14-10-5-3-6-11-14/h2,4,7-8,12-14,16H,1,3,5-6,9-11H2
InChIKeyFJWJCEXMKCEWGC-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
4-(Phenylsulfanyl)oxolan-2-one
CID 12865623

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-phenylsulfanylpent-4-enoate?
The IUPAC name of cyclohexyl 2-phenylsulfanylpent-4-enoate (CID 132546122) is cyclohexyl 2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for cyclohexyl 2-phenylsulfanylpent-4-enoate?
The canonical SMILES for cyclohexyl 2-phenylsulfanylpent-4-enoate is C=CCC(Sc1ccccc1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-phenylsulfanylpent-4-enoate?
The InChIKey is FJWJCEXMKCEWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-2-9-16(20-15-12-7-4-8-13-15)17(18)19-14-10-5-3-6-11-14/h2,4,7-8,12-14,16H,1,3,5-6,9-11H2.
What are the key properties of cyclohexyl 2-phenylsulfanylpent-4-enoate?
cyclohexyl 2-phenylsulfanylpent-4-enoate has a molecular weight of 290.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 132546122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).