(2-methylsulfanylcyclohexyl) acetate

C9H16O2S — CID 23263475

IUPAC(2-methylsulfanylcyclohexyl) acetate
SMILESCSC1CCCCC1OC(C)=O
InChIInChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3
InChIKeyMEFFLISAODSEHG-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.22
Rot. Bonds2

About (2-methylsulfanylcyclohexyl) acetate

(2-methylsulfanylcyclohexyl) acetate (PubChem CID 23263475) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (2-methylsulfanylcyclohexyl) acetate.

Molecular Properties

Compound Name(2-methylsulfanylcyclohexyl) acetate
PubChem CID23263475
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(2-methylsulfanylcyclohexyl) acetate
SMILESCSC1CCCCC1OC(C)=O
InChIInChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3
InChIKeyMEFFLISAODSEHG-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylcyclohexyl) acetate?
The IUPAC name of (2-methylsulfanylcyclohexyl) acetate (CID 23263475) is (2-methylsulfanylcyclohexyl) acetate.
What is the SMILES notation for (2-methylsulfanylcyclohexyl) acetate?
The canonical SMILES for (2-methylsulfanylcyclohexyl) acetate is CSC1CCCCC1OC(C)=O.
What is the InChIKey of (2-methylsulfanylcyclohexyl) acetate?
The InChIKey is MEFFLISAODSEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h8-9H,3-6H2,1-2H3.
What are the key properties of (2-methylsulfanylcyclohexyl) acetate?
(2-methylsulfanylcyclohexyl) acetate has a molecular weight of 188.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylcyclohexyl) acetate is sourced from PubChem (CID 23263475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).