3-ethanethioylthian-2-one

C7H10OS2 — CID 134985866

IUPAC3-ethanethioylthian-2-one
SMILESCC(=S)C1CCCSC1=O
InChIInChI=1S/C7H10OS2/c1-5(9)6-3-2-4-10-7(6)8/h6H,2-4H2,1H3
InChIKeyFDUAMLFCCVIFLB-UHFFFAOYSA-N
MW174.29 g/mol
LogP2.05
Rot. Bonds1

About 3-ethanethioylthian-2-one

3-ethanethioylthian-2-one (PubChem CID 134985866) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 3-ethanethioylthian-2-one.

Molecular Properties

Compound Name3-ethanethioylthian-2-one
PubChem CID134985866
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Name3-ethanethioylthian-2-one
SMILESCC(=S)C1CCCSC1=O
InChIInChI=1S/C7H10OS2/c1-5(9)6-3-2-4-10-7(6)8/h6H,2-4H2,1H3
InChIKeyFDUAMLFCCVIFLB-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-butanethioylthian-2-one
CID 134932107
2-oxothiane-3-carboxylic acid
CID 135172301
2-oxothiane-3-carbonitrile
CID 119098580
1-(2-propan-2-ylidenecyclopentyl)ethanone
CID 102250451
2-acetylcyclododecan-1-one
CID 4255606
3-(1-hydroxy-2-methylpropyl)thiolan-2-one
CID 15636334
trimethyl-(2-oxothiolan-3-yl)azanium acetate
CID 87655811
3-ethanethioyl-5-methyloxolan-2-one
CID 134985857
N-[(3S)-2-oxothiolan-3-yl]cyclopentanecarboxamide
CID 138638906
(3S)-3-methylsulfanylthiolan-2-one
CID 138638634
3-[1-(1,3-dithiolan-2-ylidene)ethyl]cyclohexan-1-one
CID 132993217
N-[(3R)-2-oxothiolan-3-yl]cyclohexanecarboxamide
CID 40569441

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioylthian-2-one?
The IUPAC name of 3-ethanethioylthian-2-one (CID 134985866) is 3-ethanethioylthian-2-one.
What is the SMILES notation for 3-ethanethioylthian-2-one?
The canonical SMILES for 3-ethanethioylthian-2-one is CC(=S)C1CCCSC1=O.
What is the InChIKey of 3-ethanethioylthian-2-one?
The InChIKey is FDUAMLFCCVIFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-5(9)6-3-2-4-10-7(6)8/h6H,2-4H2,1H3.
What are the key properties of 3-ethanethioylthian-2-one?
3-ethanethioylthian-2-one has a molecular weight of 174.29 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioylthian-2-one is sourced from PubChem (CID 134985866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).