methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate

C10H18O2S — CID 58928165

IUPACmethyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCCCC1
InChIInChI=1S/C10H18O2S/c1-12-9(11)10(8-13-2)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyWWRSCBLRKNBJOU-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds3

About methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate

methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 58928165) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID58928165
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namemethyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCCCC1
InChIInChI=1S/C10H18O2S/c1-12-9(11)10(8-13-2)6-4-3-5-7-10/h3-8H2,1-2H3
InChIKeyWWRSCBLRKNBJOU-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate (CID 58928165) is methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate is COC(=O)C1(CSC)CCCCC1.
What is the InChIKey of methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is WWRSCBLRKNBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-12-9(11)10(8-13-2)6-4-3-5-7-10/h3-8H2,1-2H3.
What are the key properties of methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58928165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).