6-methylspiro[3H-chromene-2,3'-thiolane]-4-one

C13H14O2S — CID 114673434

IUPAC6-methylspiro[3H-chromene-2,3'-thiolane]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCSC1)O2
InChIInChI=1S/C13H14O2S/c1-9-2-3-12-10(6-9)11(14)7-13(15-12)4-5-16-8-13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyDQMACGZCAYBLQZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.84
Rot. Bonds

About 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one

6-methylspiro[3H-chromene-2,3'-thiolane]-4-one (PubChem CID 114673434) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one.

Molecular Properties

Compound Name6-methylspiro[3H-chromene-2,3'-thiolane]-4-one
PubChem CID114673434
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name6-methylspiro[3H-chromene-2,3'-thiolane]-4-one
SMILESCc1ccc2c(c1)C(=O)CC1(CCSC1)O2
InChIInChI=1S/C13H14O2S/c1-9-2-3-12-10(6-9)11(14)7-13(15-12)4-5-16-8-13/h2-3,6H,4-5,7-8H2,1H3
InChIKeyDQMACGZCAYBLQZ-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
N-ethyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781779
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
N-cyclohexyl-6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781778
2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
CID 114673541
1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 46960370
6-fluoro-1',1'-dimethylspiro[3H-chromene-2,4'-cyclohexane]-4-one
CID 114672216
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
6-methyl-1'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734544
6-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 91264802

Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one?
The IUPAC name of 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one (CID 114673434) is 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one.
What is the SMILES notation for 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one?
The canonical SMILES for 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one is Cc1ccc2c(c1)C(=O)CC1(CCSC1)O2.
What is the InChIKey of 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one?
The InChIKey is DQMACGZCAYBLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9-2-3-12-10(6-9)11(14)7-13(15-12)4-5-16-8-13/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one?
6-methylspiro[3H-chromene-2,3'-thiolane]-4-one has a molecular weight of 234.32 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[3H-chromene-2,3'-thiolane]-4-one is sourced from PubChem (CID 114673434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).