methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate

C10H18O2S — CID 21086209

IUPACmethyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CSC)CC1
InChIInChI=1S/C10H18O2S/c1-12-10(11)9-5-3-8(4-6-9)7-13-2/h8-9H,3-7H2,1-2H3
InChIKeyVVTQHSXJDQPLIF-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.33
Rot. Bonds3

About methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate

methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 21086209) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID21086209
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namemethyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CSC)CC1
InChIInChI=1S/C10H18O2S/c1-12-10(11)9-5-3-8(4-6-9)7-13-2/h8-9H,3-7H2,1-2H3
InChIKeyVVTQHSXJDQPLIF-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate (CID 21086209) is methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(CSC)CC1.
What is the InChIKey of methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is VVTQHSXJDQPLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-12-10(11)9-5-3-8(4-6-9)7-13-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate?
methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 202.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 21086209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).