2-methylsulfanylethyl cyclohexanecarboxylate

C10H18O2S — CID 78790503

IUPAC2-methylsulfanylethyl cyclohexanecarboxylate
SMILESCSCCOC(=O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-13-8-7-12-10(11)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyJJGOQTYGOONGBK-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds4

About 2-methylsulfanylethyl cyclohexanecarboxylate

2-methylsulfanylethyl cyclohexanecarboxylate (PubChem CID 78790503) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-methylsulfanylethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl cyclohexanecarboxylate
PubChem CID78790503
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-methylsulfanylethyl cyclohexanecarboxylate
SMILESCSCCOC(=O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-13-8-7-12-10(11)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyJJGOQTYGOONGBK-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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 2-methylsulfanylethyl cyclohexanecarboxylate?
The IUPAC name of 2-methylsulfanylethyl cyclohexanecarboxylate (CID 78790503) is 2-methylsulfanylethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-methylsulfanylethyl cyclohexanecarboxylate?
The canonical SMILES for 2-methylsulfanylethyl cyclohexanecarboxylate is CSCCOC(=O)C1CCCCC1.
What is the InChIKey of 2-methylsulfanylethyl cyclohexanecarboxylate?
The InChIKey is JJGOQTYGOONGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-13-8-7-12-10(11)9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of 2-methylsulfanylethyl cyclohexanecarboxylate?
2-methylsulfanylethyl cyclohexanecarboxylate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl cyclohexanecarboxylate is sourced from PubChem (CID 78790503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).