4-ethyl-1,3-dioxocane-2-thione

C8H14O2S — CID 11819527

IUPAC4-ethyl-1,3-dioxocane-2-thione
SMILESCCC1CCCCOC(=S)O1
InChIInChI=1S/C8H14O2S/c1-2-7-5-3-4-6-9-8(11)10-7/h7H,2-6H2,1H3
InChIKeyMDTDYVXWWYLZLY-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.27
Rot. Bonds1

About 4-ethyl-1,3-dioxocane-2-thione

4-ethyl-1,3-dioxocane-2-thione (PubChem CID 11819527) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 4-ethyl-1,3-dioxocane-2-thione.

Molecular Properties

Compound Name4-ethyl-1,3-dioxocane-2-thione
PubChem CID11819527
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name4-ethyl-1,3-dioxocane-2-thione
SMILESCCC1CCCCOC(=S)O1
InChIInChI=1S/C8H14O2S/c1-2-7-5-3-4-6-9-8(11)10-7/h7H,2-6H2,1H3
InChIKeyMDTDYVXWWYLZLY-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1,3-dioxolane-2-thione
CID 15073115
5-ethyloxolane-2-thione
CID 86200058
16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(9R)-9-ethyloxonan-2-one
CID 54340758
6-ethyloxan-2-one;oxan-2-ol
CID 144771613
(2R)-2-ethyloxolane
CID 641529
3-ethyloxepan-2-one
CID 22116783
(2R)-2-[(Z)-pent-2-enyl]oxane
CID 154446695
azane;2-ethyloxolane
CID 174465001
(7Z)-16-ethyl-1-oxacyclohexadec-7-en-2-one
CID 87224940
2-ethyl-5,5-dimethyloxane;2-ethyloxane
CID 165124837
ethanol;oxan-2-ylmethanol
CID 66900182

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dioxocane-2-thione?
The IUPAC name of 4-ethyl-1,3-dioxocane-2-thione (CID 11819527) is 4-ethyl-1,3-dioxocane-2-thione.
What is the SMILES notation for 4-ethyl-1,3-dioxocane-2-thione?
The canonical SMILES for 4-ethyl-1,3-dioxocane-2-thione is CCC1CCCCOC(=S)O1.
What is the InChIKey of 4-ethyl-1,3-dioxocane-2-thione?
The InChIKey is MDTDYVXWWYLZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-7-5-3-4-6-9-8(11)10-7/h7H,2-6H2,1H3.
What are the key properties of 4-ethyl-1,3-dioxocane-2-thione?
4-ethyl-1,3-dioxocane-2-thione has a molecular weight of 174.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dioxocane-2-thione is sourced from PubChem (CID 11819527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).