(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

C26H34O2S — CID 173376127

IUPAC(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)cc1
InChIInChI=1S/C26H34O2S/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-24-16-18-25(29)19-17-24/h8-11,16-19,22-23,29H,2-7,12-15H2,1H3
InChIKeyJRZNCIDNHSRWIO-UHFFFAOYSA-N
MW410.62 g/mol
LogP7.37
Rot. Bonds9

About (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate

(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (PubChem CID 173376127) has the molecular formula C26H34O2S and a molecular weight of 410.62 g/mol. Its IUPAC name is (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
PubChem CID173376127
Molecular FormulaC26H34O2S
Molecular Weight410.62 g/mol
Exact Mass410.23
IUPAC Name(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)cc1
InChIInChI=1S/C26H34O2S/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-24-16-18-25(29)19-17-24/h8-11,16-19,22-23,29H,2-7,12-15H2,1H3
InChIKeyJRZNCIDNHSRWIO-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
CID 175454006
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
CID 159386596
CID 159386596
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate (CID 173376127) is (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is CCCCCCCc1ccc(C2CCC(C(=O)Oc3ccc(S)cc3)CC2)cc1.
What is the InChIKey of (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The InChIKey is JRZNCIDNHSRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(27)28-24-16-18-25(29)19-17-24/h8-11,16-19,22-23,29H,2-7,12-15H2,1H3.
What are the key properties of (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate has a molecular weight of 410.62 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 173376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).