3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine

C10H13FS3 — CID 163988324

IUPAC3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCc1sc(C(C)C)c2c1SC(F)CS2
InChIInChI=1S/C10H13FS3/c1-5(2)8-10-9(6(3)13-8)14-7(11)4-12-10/h5,7H,4H2,1-3H3
InChIKeyTYIURXRLEORYPT-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.67
Rot. Bonds1

About 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine

3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine (PubChem CID 163988324) has the molecular formula C10H13FS3 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine.

Molecular Properties

Compound Name3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
PubChem CID163988324
Molecular FormulaC10H13FS3
Molecular Weight248.41 g/mol
Exact Mass248.02
IUPAC Name3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCc1sc(C(C)C)c2c1SC(F)CS2
InChIInChI=1S/C10H13FS3/c1-5(2)8-10-9(6(3)13-8)14-7(11)4-12-10/h5,7H,4H2,1-3H3
InChIKeyTYIURXRLEORYPT-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The IUPAC name of 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine (CID 163988324) is 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine.
What is the SMILES notation for 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The canonical SMILES for 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine is Cc1sc(C(C)C)c2c1SC(F)CS2.
What is the InChIKey of 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The InChIKey is TYIURXRLEORYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FS3/c1-5(2)8-10-9(6(3)13-8)14-7(11)4-12-10/h5,7H,4H2,1-3H3.
What are the key properties of 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine has a molecular weight of 248.41 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-7-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine is sourced from PubChem (CID 163988324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).