3-butanethioylthian-2-one

C9H14OS2 — CID 134932107

IUPAC3-butanethioylthian-2-one
SMILESCCCC(=S)C1CCCSC1=O
InChIInChI=1S/C9H14OS2/c1-2-4-8(11)7-5-3-6-12-9(7)10/h7H,2-6H2,1H3
InChIKeyNFNGFDWBANBFDO-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.83
Rot. Bonds3

About 3-butanethioylthian-2-one

3-butanethioylthian-2-one (PubChem CID 134932107) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-butanethioylthian-2-one.

Molecular Properties

Compound Name3-butanethioylthian-2-one
PubChem CID134932107
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name3-butanethioylthian-2-one
SMILESCCCC(=S)C1CCCSC1=O
InChIInChI=1S/C9H14OS2/c1-2-4-8(11)7-5-3-6-12-9(7)10/h7H,2-6H2,1H3
InChIKeyNFNGFDWBANBFDO-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.83
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-ethanethioylthian-2-one
CID 134985866
3-butanethioyloxan-2-one
CID 134985858
2-oxothiane-3-carboxylic acid
CID 135172301
3-butanethioyl-5-methylthiolan-2-one
CID 134986169
3-butanoyloxepan-2-one
CID 139651145
3-butanoylazepan-2-one
CID 18359756
7-butanoyl-2,2-dimethylcycloheptan-1-one
CID 165474349
1-cycloheptylbutan-1-one
CID 54353743
2-hexyldecyl 2-oxothiolane-3-carboxylate
CID 177188830
2-hept-1-en-2-ylcyclohexan-1-one
CID 11790095
2-tridecanoylcyclopentan-1-one
CID 59066894
1-cyclopentylethanone;propane
CID 145026358

Frequently Asked Questions

What is the IUPAC name of 3-butanethioylthian-2-one?
The IUPAC name of 3-butanethioylthian-2-one (CID 134932107) is 3-butanethioylthian-2-one.
What is the SMILES notation for 3-butanethioylthian-2-one?
The canonical SMILES for 3-butanethioylthian-2-one is CCCC(=S)C1CCCSC1=O.
What is the InChIKey of 3-butanethioylthian-2-one?
The InChIKey is NFNGFDWBANBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-2-4-8(11)7-5-3-6-12-9(7)10/h7H,2-6H2,1H3.
What are the key properties of 3-butanethioylthian-2-one?
3-butanethioylthian-2-one has a molecular weight of 202.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanethioylthian-2-one is sourced from PubChem (CID 134932107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).