(2-acetylsulfanylcyclohexyl) formate

C9H14O3S — CID 57026071

IUPAC(2-acetylsulfanylcyclohexyl) formate
SMILESCC(=O)SC1CCCCC1OC=O
InChIInChI=1S/C9H14O3S/c1-7(11)13-9-5-3-2-4-8(9)12-6-10/h6,8-9H,2-5H2,1H3
InChIKeyDZNWPMNUKVFCTK-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.75
Rot. Bonds3

About (2-acetylsulfanylcyclohexyl) formate

(2-acetylsulfanylcyclohexyl) formate (PubChem CID 57026071) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (2-acetylsulfanylcyclohexyl) formate.

Molecular Properties

Compound Name(2-acetylsulfanylcyclohexyl) formate
PubChem CID57026071
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(2-acetylsulfanylcyclohexyl) formate
SMILESCC(=O)SC1CCCCC1OC=O
InChIInChI=1S/C9H14O3S/c1-7(11)13-9-5-3-2-4-8(9)12-6-10/h6,8-9H,2-5H2,1H3
InChIKeyDZNWPMNUKVFCTK-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanylcyclohexyl) formate?
The IUPAC name of (2-acetylsulfanylcyclohexyl) formate (CID 57026071) is (2-acetylsulfanylcyclohexyl) formate.
What is the SMILES notation for (2-acetylsulfanylcyclohexyl) formate?
The canonical SMILES for (2-acetylsulfanylcyclohexyl) formate is CC(=O)SC1CCCCC1OC=O.
What is the InChIKey of (2-acetylsulfanylcyclohexyl) formate?
The InChIKey is DZNWPMNUKVFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7(11)13-9-5-3-2-4-8(9)12-6-10/h6,8-9H,2-5H2,1H3.
What are the key properties of (2-acetylsulfanylcyclohexyl) formate?
(2-acetylsulfanylcyclohexyl) formate has a molecular weight of 202.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanylcyclohexyl) formate is sourced from PubChem (CID 57026071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).