4H-thiochromen-3-one

C18H16O2S2 — CID 158138999

IUPAC4H-thiochromen-3-one
SMILESO=C1CSc2ccccc2C1.O=C1CSc2ccccc2C1
InChIInChI=1S/2C9H8OS/c2*10-8-5-7-3-1-2-4-9(7)11-6-8/h2*1-4H,5-6H2
InChIKeyFTSBEVIZCCTODY-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.81
Rot. Bonds

About 4H-thiochromen-3-one

4H-thiochromen-3-one (PubChem CID 158138999) has the molecular formula C18H16O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4H-thiochromen-3-one.

Molecular Properties

Compound Name4H-thiochromen-3-one
PubChem CID158138999
Molecular FormulaC18H16O2S2
Molecular Weight328.46 g/mol
Exact Mass328.06
IUPAC Name4H-thiochromen-3-one
SMILESO=C1CSc2ccccc2C1.O=C1CSc2ccccc2C1
InChIInChI=1S/2C9H8OS/c2*10-8-5-7-3-1-2-4-9(7)11-6-8/h2*1-4H,5-6H2
InChIKeyFTSBEVIZCCTODY-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-sulfanyl-4H-1,2-benzothiazin-3-one
CID 154161702
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134318480
copper;9H-thioxanthene
CID 174315063
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
3-methylidene-4,5-dihydro-1-benzothiepine
CID 121221569
4H-thieno[2,3-b]thiopyran-5-one
CID 21268824
dioxotitanium;9H-thioxanthene
CID 174580063
1-benzothiophen-3-one
CID 10986413
7,9-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134484231
7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 145179456
bis(oxygen(2-));9H-thioxanthene;titanium(4+)
CID 158702616
sulfamide;9H-thioxanthene
CID 174799944

Frequently Asked Questions

What is the IUPAC name of 4H-thiochromen-3-one?
The IUPAC name of 4H-thiochromen-3-one (CID 158138999) is 4H-thiochromen-3-one.
What is the SMILES notation for 4H-thiochromen-3-one?
The canonical SMILES for 4H-thiochromen-3-one is O=C1CSc2ccccc2C1.O=C1CSc2ccccc2C1.
What is the InChIKey of 4H-thiochromen-3-one?
The InChIKey is FTSBEVIZCCTODY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8OS/c2*10-8-5-7-3-1-2-4-9(7)11-6-8/h2*1-4H,5-6H2.
What are the key properties of 4H-thiochromen-3-one?
4H-thiochromen-3-one has a molecular weight of 328.46 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-thiochromen-3-one is sourced from PubChem (CID 158138999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).