(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol

C10H10F2O3S — CID 14917464

IUPAC(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol
SMILESCOc1ccc2c(c1)OC(F)(F)C(CO)S2
InChIInChI=1S/C10H10F2O3S/c1-14-6-2-3-8-7(4-6)15-10(11,12)9(5-13)16-8/h2-4,9,13H,5H2,1H3
InChIKeyNEJADFCIKRJATM-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.13
Rot. Bonds2

About (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol

(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol (PubChem CID 14917464) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol.

Molecular Properties

Compound Name(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol
PubChem CID14917464
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol
SMILESCOc1ccc2c(c1)OC(F)(F)C(CO)S2
InChIInChI=1S/C10H10F2O3S/c1-14-6-2-3-8-7(4-6)15-10(11,12)9(5-13)16-8/h2-4,9,13H,5H2,1H3
InChIKeyNEJADFCIKRJATM-UHFFFAOYSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol?
The IUPAC name of (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol (CID 14917464) is (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol.
What is the SMILES notation for (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol?
The canonical SMILES for (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol is COc1ccc2c(c1)OC(F)(F)C(CO)S2.
What is the InChIKey of (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol?
The InChIKey is NEJADFCIKRJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c1-14-6-2-3-8-7(4-6)15-10(11,12)9(5-13)16-8/h2-4,9,13H,5H2,1H3.
What are the key properties of (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol?
(2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol has a molecular weight of 248.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-7-methoxy-3H-1,4-benzoxathiin-3-yl)methanol is sourced from PubChem (CID 14917464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).