1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene

C22H16OS2 — CID 45112967

IUPAC1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene
SMILESCC1(c2cccs2)C=C(c2cccs2)Oc2ccc3ccccc3c21
InChIInChI=1S/C22H16OS2/c1-22(20-9-5-13-25-20)14-18(19-8-4-12-24-19)23-17-11-10-15-6-2-3-7-16(15)21(17)22/h2-14H,1H3
InChIKeyRUGGHYXFTKWLSQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.70
Rot. Bonds2

About 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene

1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene (PubChem CID 45112967) has the molecular formula C22H16OS2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene.

Molecular Properties

Compound Name1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene
PubChem CID45112967
Molecular FormulaC22H16OS2
Molecular Weight360.50 g/mol
Exact Mass360.06
IUPAC Name1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene
SMILESCC1(c2cccs2)C=C(c2cccs2)Oc2ccc3ccccc3c21
InChIInChI=1S/C22H16OS2/c1-22(20-9-5-13-25-20)14-18(19-8-4-12-24-19)23-17-11-10-15-6-2-3-7-16(15)21(17)22/h2-14H,1H3
InChIKeyRUGGHYXFTKWLSQ-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1,3-bis(4-chlorophenyl)-1-methylbenzo[f]chromene
CID 139079231
2-[1-(2-thiophen-2-ylnaphthalen-1-yl)naphthalen-2-yl]thiophene
CID 71444357
4-thiophen-2-yl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 175100091
2-(10-naphthalen-1-ylanthracen-9-yl)thiophene
CID 89341887
spiro[1,3-benzodioxole-2,12'-benzo[a]xanthene]
CID 71361465
3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione
CID 139228865
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
2-thiophen-2-yl-3H-benzo[e]indole
CID 131886269
4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine
CID 23606775
benzene;benzo[e][1]benzothiole
CID 174845416
2-(naphthalen-1-ylmethyl)thiophene
CID 23454862

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene?
The IUPAC name of 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene (CID 45112967) is 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene.
What is the SMILES notation for 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene?
The canonical SMILES for 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene is CC1(c2cccs2)C=C(c2cccs2)Oc2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene?
The InChIKey is RUGGHYXFTKWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OS2/c1-22(20-9-5-13-25-20)14-18(19-8-4-12-24-19)23-17-11-10-15-6-2-3-7-16(15)21(17)22/h2-14H,1H3.
What are the key properties of 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene?
1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene has a molecular weight of 360.50 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-dithiophen-2-ylbenzo[f]chromene is sourced from PubChem (CID 45112967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).