(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate

C34H53NO2S — CID 54399509

IUPAC(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCC1CCC(CCC2CCC(C(=O)Oc3ccc(N=C=S)cc3)CC2)CC1
InChIInChI=1S/C34H53NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)34(36)37-33-25-23-32(24-26-33)35-27-38/h23-26,28-31H,2-22H2,1H3
InChIKeyVMKGCJDINWKYHX-UHFFFAOYSA-N
MW539.87 g/mol
LogP11.03
Rot. Bonds17

About (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate

(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate (PubChem CID 54399509) has the molecular formula C34H53NO2S and a molecular weight of 539.87 g/mol. Its IUPAC name is (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
PubChem CID54399509
Molecular FormulaC34H53NO2S
Molecular Weight539.87 g/mol
Exact Mass539.38
IUPAC Name(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCC1CCC(CCC2CCC(C(=O)Oc3ccc(N=C=S)cc3)CC2)CC1
InChIInChI=1S/C34H53NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)34(36)37-33-25-23-32(24-26-33)35-27-38/h23-26,28-31H,2-22H2,1H3
InChIKeyVMKGCJDINWKYHX-UHFFFAOYSA-N
XLogP11.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate (CID 54399509) is (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate is CCCCCCCCCCCCC1CCC(CCC2CCC(C(=O)Oc3ccc(N=C=S)cc3)CC2)CC1.
What is the InChIKey of (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
The InChIKey is VMKGCJDINWKYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)34(36)37-33-25-23-32(24-26-33)35-27-38/h23-26,28-31H,2-22H2,1H3.
What are the key properties of (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate?
(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate has a molecular weight of 539.87 g/mol, XLogP of 11.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 54399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).