3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]

C19H18OS — CID 12613199

IUPAC3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]
SMILESCC1=C(C)CC2(SC1)c1ccccc1Oc1ccccc12
InChIInChI=1S/C19H18OS/c1-13-11-19(21-12-14(13)2)15-7-3-5-9-17(15)20-18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3
InChIKeyBTWQIGJDASBODB-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.51
Rot. Bonds

About 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]

3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] (PubChem CID 12613199) has the molecular formula C19H18OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene].

Molecular Properties

Compound Name3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]
PubChem CID12613199
Molecular FormulaC19H18OS
Molecular Weight294.42 g/mol
Exact Mass294.11
IUPAC Name3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]
SMILESCC1=C(C)CC2(SC1)c1ccccc1Oc1ccccc12
InChIInChI=1S/C19H18OS/c1-13-11-19(21-12-14(13)2)15-7-3-5-9-17(15)20-18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3
InChIKeyBTWQIGJDASBODB-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Xanthene
CID 7107
3-benzyl-3,4-dihydro-2H-chromene
CID 15331838
Xanthene-9-Thione
CID 300362
9,9-Dimethylxanthene
CID 606997
Dodecylphenoxybenzene
CID 18417939
1-Octadecyl-2-phenoxybenzene
CID 18944641
2-p-tolyl-4H-chromene-4-thione
CID 15352647
7-methyl-2-p-tolyl-4H-chromene-4-thione
CID 46232005
(3Z)-3-[(E)-3-phenylprop-2-enylidene]-4H-chromene
CID 57392390
3-(4-phenylbutyl)-2H-chromene
CID 137642306
3-(5-phenylpentyl)-2H-chromene
CID 137643038
3-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 137648661

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]?
The IUPAC name of 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] (CID 12613199) is 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene].
What is the SMILES notation for 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]?
The canonical SMILES for 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] is CC1=C(C)CC2(SC1)c1ccccc1Oc1ccccc12.
What is the InChIKey of 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]?
The InChIKey is BTWQIGJDASBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18OS/c1-13-11-19(21-12-14(13)2)15-7-3-5-9-17(15)20-18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3.
What are the key properties of 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene]?
3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] has a molecular weight of 294.42 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylspiro[2,5-dihydrothiopyran-6,9'-xanthene] is sourced from PubChem (CID 12613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).