methyl 2-dodecylsulfanylcyclohexane-1-carboxylate

C20H38O2S — CID 18618564

IUPACmethyl 2-dodecylsulfanylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCSC1CCCCC1C(=O)OC
InChIInChI=1S/C20H38O2S/c1-3-4-5-6-7-8-9-10-11-14-17-23-19-16-13-12-15-18(19)20(21)22-2/h18-19H,3-17H2,1-2H3
InChIKeyLOXRFELITSKBLL-UHFFFAOYSA-N
MW342.59 g/mol
LogP6.37
Rot. Bonds13

About methyl 2-dodecylsulfanylcyclohexane-1-carboxylate

methyl 2-dodecylsulfanylcyclohexane-1-carboxylate (PubChem CID 18618564) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is methyl 2-dodecylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-dodecylsulfanylcyclohexane-1-carboxylate
PubChem CID18618564
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Namemethyl 2-dodecylsulfanylcyclohexane-1-carboxylate
SMILESCCCCCCCCCCCCSC1CCCCC1C(=O)OC
InChIInChI=1S/C20H38O2S/c1-3-4-5-6-7-8-9-10-11-14-17-23-19-16-13-12-15-18(19)20(21)22-2/h18-19H,3-17H2,1-2H3
InChIKeyLOXRFELITSKBLL-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-dodecylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-dodecylsulfanylcyclohexane-1-carboxylate (CID 18618564) is methyl 2-dodecylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-dodecylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-dodecylsulfanylcyclohexane-1-carboxylate is CCCCCCCCCCCCSC1CCCCC1C(=O)OC.
What is the InChIKey of methyl 2-dodecylsulfanylcyclohexane-1-carboxylate?
The InChIKey is LOXRFELITSKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S/c1-3-4-5-6-7-8-9-10-11-14-17-23-19-16-13-12-15-18(19)20(21)22-2/h18-19H,3-17H2,1-2H3.
What are the key properties of methyl 2-dodecylsulfanylcyclohexane-1-carboxylate?
methyl 2-dodecylsulfanylcyclohexane-1-carboxylate has a molecular weight of 342.59 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dodecylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 18618564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).