4-(4-methylcyclohexyl)thiolan-3-one

C11H18OS — CID 83195857

IUPAC4-(4-methylcyclohexyl)thiolan-3-one
SMILESCC1CCC(C2CSCC2=O)CC1
InChIInChI=1S/C11H18OS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h8-10H,2-7H2,1H3
InChIKeyPLPRQARLRXZHAN-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.74
Rot. Bonds1

About 4-(4-methylcyclohexyl)thiolan-3-one

4-(4-methylcyclohexyl)thiolan-3-one (PubChem CID 83195857) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)thiolan-3-one.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)thiolan-3-one
PubChem CID83195857
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-(4-methylcyclohexyl)thiolan-3-one
SMILESCC1CCC(C2CSCC2=O)CC1
InChIInChI=1S/C11H18OS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h8-10H,2-7H2,1H3
InChIKeyPLPRQARLRXZHAN-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)thiolan-3-one?
The IUPAC name of 4-(4-methylcyclohexyl)thiolan-3-one (CID 83195857) is 4-(4-methylcyclohexyl)thiolan-3-one.
What is the SMILES notation for 4-(4-methylcyclohexyl)thiolan-3-one?
The canonical SMILES for 4-(4-methylcyclohexyl)thiolan-3-one is CC1CCC(C2CSCC2=O)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)thiolan-3-one?
The InChIKey is PLPRQARLRXZHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12/h8-10H,2-7H2,1H3.
What are the key properties of 4-(4-methylcyclohexyl)thiolan-3-one?
4-(4-methylcyclohexyl)thiolan-3-one has a molecular weight of 198.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)thiolan-3-one is sourced from PubChem (CID 83195857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).