3-prop-2-ynoxythiochromen-4-one

C12H8O2S — CID 11746030

IUPAC3-prop-2-ynoxythiochromen-4-one
SMILESC#CCOc1csc2ccccc2c1=O
InChIInChI=1S/C12H8O2S/c1-2-7-14-10-8-15-11-6-4-3-5-9(11)12(10)13/h1,3-6,8H,7H2
InChIKeyBODWTLHMKUTCPB-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.27
Rot. Bonds2

About 3-prop-2-ynoxythiochromen-4-one

3-prop-2-ynoxythiochromen-4-one (PubChem CID 11746030) has the molecular formula C12H8O2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-prop-2-ynoxythiochromen-4-one.

Molecular Properties

Compound Name3-prop-2-ynoxythiochromen-4-one
PubChem CID11746030
Molecular FormulaC12H8O2S
Molecular Weight216.26 g/mol
Exact Mass216.02
IUPAC Name3-prop-2-ynoxythiochromen-4-one
SMILESC#CCOc1csc2ccccc2c1=O
InChIInChI=1S/C12H8O2S/c1-2-7-14-10-8-15-11-6-4-3-5-9(11)12(10)13/h1,3-6,8H,7H2
InChIKeyBODWTLHMKUTCPB-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynoxy-1-(2-prop-2-ynoxynaphthalen-1-yl)naphthalene
CID 11175897
4-prop-2-ynoxy-1H-quinolin-2-one
CID 46886224
3-[(dimethylamino)methyl]thiochromen-4-one
CID 54078059
1-benzothiophen-3-yl hydrogen carbonate
CID 69337463
N-prop-2-ynyl-1-benzothiophene-3-sulfonamide
CID 134943057
1,2-bis(prop-2-ynoxy)anthracene-9,10-dione
CID 102457084
1-benzyl-4-prop-2-ynoxyquinolin-2-one
CID 10085571
3-(propylamino)thiochromen-4-one
CID 53016922
4-(1-benzothiophen-3-yloxy)benzaldehyde
CID 11265291
2,3-bis(prop-2-ynoxy)naphthalen-1-ol
CID 155666633
1-(cyclopropylmethyl)-2-prop-2-ynoxybenzene
CID 162161399
2-prop-2-ynoxybenzonitrile
CID 11040948

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxythiochromen-4-one?
The IUPAC name of 3-prop-2-ynoxythiochromen-4-one (CID 11746030) is 3-prop-2-ynoxythiochromen-4-one.
What is the SMILES notation for 3-prop-2-ynoxythiochromen-4-one?
The canonical SMILES for 3-prop-2-ynoxythiochromen-4-one is C#CCOc1csc2ccccc2c1=O.
What is the InChIKey of 3-prop-2-ynoxythiochromen-4-one?
The InChIKey is BODWTLHMKUTCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S/c1-2-7-14-10-8-15-11-6-4-3-5-9(11)12(10)13/h1,3-6,8H,7H2.
What are the key properties of 3-prop-2-ynoxythiochromen-4-one?
3-prop-2-ynoxythiochromen-4-one has a molecular weight of 216.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxythiochromen-4-one is sourced from PubChem (CID 11746030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).