4-benzylsulfanylcarbothioylsulfanylbutan-2-one

C12H14OS3 — CID 102293756

IUPAC4-benzylsulfanylcarbothioylsulfanylbutan-2-one
SMILESCC(=O)CCSC(=S)SCc1ccccc1
InChIInChI=1S/C12H14OS3/c1-10(13)7-8-15-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyFONIUCDYQUISNU-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.92
Rot. Bonds5

About 4-benzylsulfanylcarbothioylsulfanylbutan-2-one

4-benzylsulfanylcarbothioylsulfanylbutan-2-one (PubChem CID 102293756) has the molecular formula C12H14OS3 and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-benzylsulfanylcarbothioylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-benzylsulfanylcarbothioylsulfanylbutan-2-one
PubChem CID102293756
Molecular FormulaC12H14OS3
Molecular Weight270.44 g/mol
Exact Mass270.02
IUPAC Name4-benzylsulfanylcarbothioylsulfanylbutan-2-one
SMILESCC(=O)CCSC(=S)SCc1ccccc1
InChIInChI=1S/C12H14OS3/c1-10(13)7-8-15-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyFONIUCDYQUISNU-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.92
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-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
CID 24740923
S-benzyl ethanethioate;propanoic acid
CID 157378732
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione
CID 177172456
5-phenylpentan-2-one
CID 16701
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
tripotassium;3-benzylsulfanylcarbothioylsulfanylpropanoic acid;bromomethylbenzene;methanedithione;3-sulfanylpropanoic acid;3-sulfidocarbothioylsulfanylpropanoate;hydroxide
CID 157413920
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
butylsulfanyl-[[4-(butylsulfanylcarbothioylsulfanylcarbothioylsulfanylmethyl)phenyl]methylsulfanyl]methanethione
CID 90255351
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
N-benzyl-4-oxopentanethioamide
CID 141297751

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylcarbothioylsulfanylbutan-2-one?
The IUPAC name of 4-benzylsulfanylcarbothioylsulfanylbutan-2-one (CID 102293756) is 4-benzylsulfanylcarbothioylsulfanylbutan-2-one.
What is the SMILES notation for 4-benzylsulfanylcarbothioylsulfanylbutan-2-one?
The canonical SMILES for 4-benzylsulfanylcarbothioylsulfanylbutan-2-one is CC(=O)CCSC(=S)SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanylcarbothioylsulfanylbutan-2-one?
The InChIKey is FONIUCDYQUISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS3/c1-10(13)7-8-15-12(14)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 4-benzylsulfanylcarbothioylsulfanylbutan-2-one?
4-benzylsulfanylcarbothioylsulfanylbutan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylcarbothioylsulfanylbutan-2-one is sourced from PubChem (CID 102293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).