methyl 3-cyclohexylsulfanylpropanoate

C10H18O2S — CID 21468123

IUPACmethyl 3-cyclohexylsulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCC1
InChIInChI=1S/C10H18O2S/c1-12-10(11)7-8-13-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyLCMILHGLJNKTDX-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-cyclohexylsulfanylpropanoate

methyl 3-cyclohexylsulfanylpropanoate (PubChem CID 21468123) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is methyl 3-cyclohexylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylsulfanylpropanoate
PubChem CID21468123
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namemethyl 3-cyclohexylsulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCC1
InChIInChI=1S/C10H18O2S/c1-12-10(11)7-8-13-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyLCMILHGLJNKTDX-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylsulfanylpropanoate?
The IUPAC name of methyl 3-cyclohexylsulfanylpropanoate (CID 21468123) is methyl 3-cyclohexylsulfanylpropanoate.
What is the SMILES notation for methyl 3-cyclohexylsulfanylpropanoate?
The canonical SMILES for methyl 3-cyclohexylsulfanylpropanoate is COC(=O)CCSC1CCCCC1.
What is the InChIKey of methyl 3-cyclohexylsulfanylpropanoate?
The InChIKey is LCMILHGLJNKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-12-10(11)7-8-13-9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of methyl 3-cyclohexylsulfanylpropanoate?
methyl 3-cyclohexylsulfanylpropanoate has a molecular weight of 202.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylsulfanylpropanoate is sourced from PubChem (CID 21468123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).