(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate

C25H28O2S — CID 67894022

IUPAC(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate
SMILESC=CCSc1ccc(OC(=O)c2ccc(C3CCC(CC=C)CC3)cc2)cc1
InChIInChI=1S/C25H28O2S/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(26)27-23-14-16-24(17-15-23)28-18-4-2/h3-4,10-17,19-20H,1-2,5-9,18H2
InChIKeyHDZAFFBQAFJVCH-UHFFFAOYSA-N
MW392.56 g/mol
LogP7.03
Rot. Bonds8

About (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate

(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate (PubChem CID 67894022) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate
PubChem CID67894022
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate
SMILESC=CCSc1ccc(OC(=O)c2ccc(C3CCC(CC=C)CC3)cc2)cc1
InChIInChI=1S/C25H28O2S/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(26)27-23-14-16-24(17-15-23)28-18-4-2/h3-4,10-17,19-20H,1-2,5-9,18H2
InChIKeyHDZAFFBQAFJVCH-UHFFFAOYSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
CID 70500891
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868258
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate?
The IUPAC name of (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate (CID 67894022) is (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate.
What is the SMILES notation for (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate?
The canonical SMILES for (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate is C=CCSc1ccc(OC(=O)c2ccc(C3CCC(CC=C)CC3)cc2)cc1.
What is the InChIKey of (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate?
The InChIKey is HDZAFFBQAFJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(26)27-23-14-16-24(17-15-23)28-18-4-2/h3-4,10-17,19-20H,1-2,5-9,18H2.
What are the key properties of (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate?
(4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate has a molecular weight of 392.56 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylsulfanylphenyl) 4-(4-prop-2-enylcyclohexyl)benzoate is sourced from PubChem (CID 67894022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).