(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate

C11H13FO3S2 — CID 19982159

IUPAC(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CSc2ccc(F)cc2C1
InChIInChI=1S/C11H13FO3S2/c1-17(13,14)15-6-8-4-9-5-10(12)2-3-11(9)16-7-8/h2-3,5,8H,4,6-7H2,1H3
InChIKeyZAAIVQOXASZHHK-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.07
Rot. Bonds3

About (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate

(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate (PubChem CID 19982159) has the molecular formula C11H13FO3S2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate
PubChem CID19982159
Molecular FormulaC11H13FO3S2
Molecular Weight276.35 g/mol
Exact Mass276.03
IUPAC Name(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CSc2ccc(F)cc2C1
InChIInChI=1S/C11H13FO3S2/c1-17(13,14)15-6-8-4-9-5-10(12)2-3-11(9)16-7-8/h2-3,5,8H,4,6-7H2,1H3
InChIKeyZAAIVQOXASZHHK-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate?
The IUPAC name of (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate (CID 19982159) is (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate.
What is the SMILES notation for (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate?
The canonical SMILES for (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CSc2ccc(F)cc2C1.
What is the InChIKey of (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate?
The InChIKey is ZAAIVQOXASZHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S2/c1-17(13,14)15-6-8-4-9-5-10(12)2-3-11(9)16-7-8/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate?
(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate has a molecular weight of 276.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl methanesulfonate is sourced from PubChem (CID 19982159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).