S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate

C16H12O4S — CID 155544346

IUPACS-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate
SMILESO=C(SCCc1ccco1)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H12O4S/c17-15-13(10-11-4-1-2-6-14(11)20-15)16(18)21-9-7-12-5-3-8-19-12/h1-6,8,10H,7,9H2
InChIKeyCTUKKXMFFDKESC-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.50
Rot. Bonds4

About S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate

S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate (PubChem CID 155544346) has the molecular formula C16H12O4S and a molecular weight of 300.33 g/mol. Its IUPAC name is S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate.

Molecular Properties

Compound NameS-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate
PubChem CID155544346
Molecular FormulaC16H12O4S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC NameS-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate
SMILESO=C(SCCc1ccco1)c1cc2ccccc2oc1=O
InChIInChI=1S/C16H12O4S/c17-15-13(10-11-4-1-2-6-14(11)20-15)16(18)21-9-7-12-5-3-8-19-12/h1-6,8,10H,7,9H2
InChIKeyCTUKKXMFFDKESC-UHFFFAOYSA-N
XLogP3.50
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
1-(1-benzofuran-2-yl)-3-(furan-2-yl)propan-1-one
CID 105131499
S-[2-[2-(2-oxo-6,7-dihydrochromene-3-carbonyl)sulfanylethoxy]ethyl] 2-oxochromene-3-carbothioate
CID 177065234
N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 1433064
2-oxochromene-3-carboxylic acid
CID 161011590
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-[1-(1-benzofuran-2-yl)ethyl]-3-(furan-2-yl)propanamide
CID 51206809
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
CID 4583813
1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 32538724

Frequently Asked Questions

What is the IUPAC name of S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate?
The IUPAC name of S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate (CID 155544346) is S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate.
What is the SMILES notation for S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate?
The canonical SMILES for S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate is O=C(SCCc1ccco1)c1cc2ccccc2oc1=O.
What is the InChIKey of S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate?
The InChIKey is CTUKKXMFFDKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-15-13(10-11-4-1-2-6-14(11)20-15)16(18)21-9-7-12-5-3-8-19-12/h1-6,8,10H,7,9H2.
What are the key properties of S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate?
S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate has a molecular weight of 300.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(furan-2-yl)ethyl] 2-oxochromene-3-carbothioate is sourced from PubChem (CID 155544346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).