[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate

C26H42O3S — CID 54211020

IUPAC[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCSC)c1
InChIInChI=1S/C26H42O3S/c1-3-4-5-6-7-8-9-10-11-19-26(27)29-25-18-13-12-17-24(25)22-15-14-16-23(20-22)28-21-30-2/h14-16,20,24-25H,3-13,17-19,21H2,1-2H3/t24-,25+/m0/s1
InChIKeyPVYPEJBMLFOVRQ-LOSJGSFVSA-N
MW434.69 g/mol
LogP7.88
Rot. Bonds15

About [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate

[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate (PubChem CID 54211020) has the molecular formula C26H42O3S and a molecular weight of 434.69 g/mol. Its IUPAC name is [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
PubChem CID54211020
Molecular FormulaC26H42O3S
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCSC)c1
InChIInChI=1S/C26H42O3S/c1-3-4-5-6-7-8-9-10-11-19-26(27)29-25-18-13-12-17-24(25)22-15-14-16-23(20-22)28-21-30-2/h14-16,20,24-25H,3-13,17-19,21H2,1-2H3/t24-,25+/m0/s1
InChIKeyPVYPEJBMLFOVRQ-LOSJGSFVSA-N
XLogP7.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate?
The IUPAC name of [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate (CID 54211020) is [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate.
What is the SMILES notation for [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate?
The canonical SMILES for [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1cccc(OCSC)c1.
What is the InChIKey of [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate?
The InChIKey is PVYPEJBMLFOVRQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H42O3S/c1-3-4-5-6-7-8-9-10-11-19-26(27)29-25-18-13-12-17-24(25)22-15-14-16-23(20-22)28-21-30-2/h14-16,20,24-25H,3-13,17-19,21H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate?
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate has a molecular weight of 434.69 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate is sourced from PubChem (CID 54211020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).