O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate

C9H14O2S2 — CID 10798885

IUPACO-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCCCC1=O
InChIInChI=1S/C9H14O2S2/c1-2-11-9(12)13-8-6-4-3-5-7(8)10/h8H,2-6H2,1H3
InChIKeyPYNKIMJOAQPCDP-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.55
Rot. Bonds2

About O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate

O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate (PubChem CID 10798885) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
PubChem CID10798885
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC NameO-ethyl (2-oxocyclohexyl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCCCC1=O
InChIInChI=1S/C9H14O2S2/c1-2-11-9(12)13-8-6-4-3-5-7(8)10/h8H,2-6H2,1H3
InChIKeyPYNKIMJOAQPCDP-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphinothioylsulfanylcyclopentan-1-one
CID 102057554
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
diethyl 2-(2-oxocyclohexyl)butanedioate
CID 6636230
ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
2-(cyclopentylmethylsulfanyl)cyclohexan-1-one
CID 18328526
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
CID 14784019
O-ethyl [(1R,4S,5S)-6-ethyl-7-oxo-6-azabicyclo[3.2.1]octan-4-yl]sulfanylmethanethioate
CID 101352598
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl (2-oxocyclohexyl) sulfate
CID 13331543
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736
ethyl 7-(2-oxocyclohexyl)hept-2-ynoate
CID 11622945

Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate (CID 10798885) is O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate is CCOC(=S)SC1CCCCC1=O.
What is the InChIKey of O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate?
The InChIKey is PYNKIMJOAQPCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-2-11-9(12)13-8-6-4-3-5-7(8)10/h8H,2-6H2,1H3.
What are the key properties of O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate?
O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate has a molecular weight of 218.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-oxocyclohexyl)sulfanylmethanethioate is sourced from PubChem (CID 10798885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).