S-butyl 2-oxochromene-3-carbothioate

C14H14O3S — CID 90645396

IUPACS-butyl 2-oxochromene-3-carbothioate
SMILESCCCCSC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H14O3S/c1-2-3-8-18-14(16)11-9-10-6-4-5-7-12(10)17-13(11)15/h4-7,9H,2-3,8H2,1H3
InChIKeyYZAQDIUEJFLWHX-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.47
Rot. Bonds4

About S-butyl 2-oxochromene-3-carbothioate

S-butyl 2-oxochromene-3-carbothioate (PubChem CID 90645396) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is S-butyl 2-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-butyl 2-oxochromene-3-carbothioate
PubChem CID90645396
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC NameS-butyl 2-oxochromene-3-carbothioate
SMILESCCCCSC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H14O3S/c1-2-3-8-18-14(16)11-9-10-6-4-5-7-12(10)17-13(11)15/h4-7,9H,2-3,8H2,1H3
InChIKeyYZAQDIUEJFLWHX-UHFFFAOYSA-N
XLogP3.47
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate
CID 155544346
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate
CID 177065234
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
2-oxochromene-3-carboxylic acid
CID 161011590
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
3-[3-(4-butylanilino)propanoyl]chromen-2-one
CID 51063479
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
N-(2-ethylpyrimidin-5-yl)-2-oxochromene-3-carboxamide
CID 136516823
3-(butylamino)chromen-2-one
CID 154352647
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757

Frequently Asked Questions

What is the IUPAC name of S-butyl 2-oxochromene-3-carbothioate?
The IUPAC name of S-butyl 2-oxochromene-3-carbothioate (CID 90645396) is S-butyl 2-oxochromene-3-carbothioate.
What is the SMILES notation for S-butyl 2-oxochromene-3-carbothioate?
The canonical SMILES for S-butyl 2-oxochromene-3-carbothioate is CCCCSC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of S-butyl 2-oxochromene-3-carbothioate?
The InChIKey is YZAQDIUEJFLWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-2-3-8-18-14(16)11-9-10-6-4-5-7-12(10)17-13(11)15/h4-7,9H,2-3,8H2,1H3.
What are the key properties of S-butyl 2-oxochromene-3-carbothioate?
S-butyl 2-oxochromene-3-carbothioate has a molecular weight of 262.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-oxochromene-3-carbothioate is sourced from PubChem (CID 90645396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).