ethyl 2-cyclohexylsulfanylpent-4-enoate

C13H22O2S — CID 132546126

IUPACethyl 2-cyclohexylsulfanylpent-4-enoate
SMILESC=CCC(SC1CCCCC1)C(=O)OCC
InChIInChI=1S/C13H22O2S/c1-3-8-12(13(14)15-4-2)16-11-9-6-5-7-10-11/h3,11-12H,1,4-10H2,2H3
InChIKeyKPYZPWNKSGUOTO-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-cyclohexylsulfanylpent-4-enoate

ethyl 2-cyclohexylsulfanylpent-4-enoate (PubChem CID 132546126) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is ethyl 2-cyclohexylsulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-cyclohexylsulfanylpent-4-enoate
PubChem CID132546126
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Nameethyl 2-cyclohexylsulfanylpent-4-enoate
SMILESC=CCC(SC1CCCCC1)C(=O)OCC
InChIInChI=1S/C13H22O2S/c1-3-8-12(13(14)15-4-2)16-11-9-6-5-7-10-11/h3,11-12H,1,4-10H2,2H3
InChIKeyKPYZPWNKSGUOTO-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.56
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

4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
ethyl 3,4-dihydro-2H-thiopyran-2-carboxylate
CID 14223554
Ethyl 2-ethylsulfanyl-3-methylpent-4-enoate
CID 24974599
Ethyl 2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917624
(3R,5R)-5-propan-2-yl-3-prop-2-enyl-1,4-oxathian-2-one
CID 642770
ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate
CID 10656373
Butyl 2-prop-2-enylsulfanylbutanoate
CID 19076087
Ethyl 2-prop-2-enylsulfanylbutanoate
CID 19076095
Ethyl 3-methylidene-2-prop-2-enyl-1,4-dithiane-2-carboxylate
CID 20313071
ethyl 2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenylthio)butanoate
CID 44596131
Ethyl 4-prop-2-enylsulfanylbutanoate
CID 56994420
Butyl 4-prop-2-enylsulfanylbutanoate
CID 57007051

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexylsulfanylpent-4-enoate?
The IUPAC name of ethyl 2-cyclohexylsulfanylpent-4-enoate (CID 132546126) is ethyl 2-cyclohexylsulfanylpent-4-enoate.
What is the SMILES notation for ethyl 2-cyclohexylsulfanylpent-4-enoate?
The canonical SMILES for ethyl 2-cyclohexylsulfanylpent-4-enoate is C=CCC(SC1CCCCC1)C(=O)OCC.
What is the InChIKey of ethyl 2-cyclohexylsulfanylpent-4-enoate?
The InChIKey is KPYZPWNKSGUOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-3-8-12(13(14)15-4-2)16-11-9-6-5-7-10-11/h3,11-12H,1,4-10H2,2H3.
What are the key properties of ethyl 2-cyclohexylsulfanylpent-4-enoate?
ethyl 2-cyclohexylsulfanylpent-4-enoate has a molecular weight of 242.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexylsulfanylpent-4-enoate is sourced from PubChem (CID 132546126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).