[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate

C28H40N2O2S — CID 14474668

IUPAC[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
SMILESCCCCCCCCSc1ncc(-c2ccc(OC(=O)C3CC3CCCCCC)cc2)cn1
InChIInChI=1S/C28H40N2O2S/c1-3-5-7-9-10-12-18-33-28-29-20-24(21-30-28)22-14-16-25(17-15-22)32-27(31)26-19-23(26)13-11-8-6-4-2/h14-17,20-21,23,26H,3-13,18-19H2,1-2H3
InChIKeyNDFOKYULPVBDDA-UHFFFAOYSA-N
MW468.71 g/mol
LogP8.11
Rot. Bonds16

About [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate

[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate (PubChem CID 14474668) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
PubChem CID14474668
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC Name[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
SMILESCCCCCCCCSc1ncc(-c2ccc(OC(=O)C3CC3CCCCCC)cc2)cn1
InChIInChI=1S/C28H40N2O2S/c1-3-5-7-9-10-12-18-33-28-29-20-24(21-30-28)22-14-16-25(17-15-22)32-27(31)26-19-23(26)13-11-8-6-4-2/h14-17,20-21,23,26H,3-13,18-19H2,1-2H3
InChIKeyNDFOKYULPVBDDA-UHFFFAOYSA-N
XLogP8.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
CID 18658274
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
5-[4-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[(S)-1,4-dioxaspiro[4.5]decan-3-yl-[4-(2-octylsulfanylpyrimidin-5-yl)phenoxy]methoxy]methoxy]phenyl]-2-octylsulfanylpyrimidine
CID 139645547
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865

Frequently Asked Questions

What is the IUPAC name of [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate?
The IUPAC name of [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate (CID 14474668) is [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate?
The canonical SMILES for [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate is CCCCCCCCSc1ncc(-c2ccc(OC(=O)C3CC3CCCCCC)cc2)cn1.
What is the InChIKey of [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate?
The InChIKey is NDFOKYULPVBDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-3-5-7-9-10-12-18-33-28-29-20-24(21-30-28)22-14-16-25(17-15-22)32-27(31)26-19-23(26)13-11-8-6-4-2/h14-17,20-21,23,26H,3-13,18-19H2,1-2H3.
What are the key properties of [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate?
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate has a molecular weight of 468.71 g/mol, XLogP of 8.11, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate is sourced from PubChem (CID 14474668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).