(2-methylcyclohexyl) methylsulfanylformate

C9H16O2S — CID 162486245

IUPAC(2-methylcyclohexyl) methylsulfanylformate
SMILESCSC(=O)OC1CCCCC1C
InChIInChI=1S/C9H16O2S/c1-7-5-3-4-6-8(7)11-9(10)12-2/h7-8H,3-6H2,1-2H3
InChIKeyFULHJMGSPPMLLI-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.06
Rot. Bonds1

About (2-methylcyclohexyl) methylsulfanylformate

(2-methylcyclohexyl) methylsulfanylformate (PubChem CID 162486245) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (2-methylcyclohexyl) methylsulfanylformate.

Molecular Properties

Compound Name(2-methylcyclohexyl) methylsulfanylformate
PubChem CID162486245
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(2-methylcyclohexyl) methylsulfanylformate
SMILESCSC(=O)OC1CCCCC1C
InChIInChI=1S/C9H16O2S/c1-7-5-3-4-6-8(7)11-9(10)12-2/h7-8H,3-6H2,1-2H3
InChIKeyFULHJMGSPPMLLI-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) methylsulfanylformate?
The IUPAC name of (2-methylcyclohexyl) methylsulfanylformate (CID 162486245) is (2-methylcyclohexyl) methylsulfanylformate.
What is the SMILES notation for (2-methylcyclohexyl) methylsulfanylformate?
The canonical SMILES for (2-methylcyclohexyl) methylsulfanylformate is CSC(=O)OC1CCCCC1C.
What is the InChIKey of (2-methylcyclohexyl) methylsulfanylformate?
The InChIKey is FULHJMGSPPMLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7-5-3-4-6-8(7)11-9(10)12-2/h7-8H,3-6H2,1-2H3.
What are the key properties of (2-methylcyclohexyl) methylsulfanylformate?
(2-methylcyclohexyl) methylsulfanylformate has a molecular weight of 188.29 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) methylsulfanylformate is sourced from PubChem (CID 162486245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).