(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate

C13H17FO4S2 — CID 18694176

IUPAC(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
SMILESCCSc1cc(F)cc2c1OC(COS(C)(=O)=O)CC2
InChIInChI=1S/C13H17FO4S2/c1-3-19-12-7-10(14)6-9-4-5-11(18-13(9)12)8-17-20(2,15)16/h6-7,11H,3-5,8H2,1-2H3
InChIKeySGHDRDAMHLHEDG-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.61
Rot. Bonds5

About (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate

(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate (PubChem CID 18694176) has the molecular formula C13H17FO4S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
PubChem CID18694176
Molecular FormulaC13H17FO4S2
Molecular Weight320.41 g/mol
Exact Mass320.06
IUPAC Name(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
SMILESCCSc1cc(F)cc2c1OC(COS(C)(=O)=O)CC2
InChIInChI=1S/C13H17FO4S2/c1-3-19-12-7-10(14)6-9-4-5-11(18-13(9)12)8-17-20(2,15)16/h6-7,11H,3-5,8H2,1-2H3
InChIKeySGHDRDAMHLHEDG-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate 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

6-Ethyl-3-trifluoromethyl-2,3-dihydro-benzo[1,4]oxathiine 4,4-dioxide
CID 571273
8-Methyl-2,3-dihydro-1,4-benzoxathiine
CID 13513258
(6-fluoro-8-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate
CID 18694142
[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
CID 18694190
(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methanol
CID 54076676
methanesulfonic acid (R)-7-(3-fluoro-benzenesulfonyl)-chroman-2-ylmethyl ester
CID 58869139
[6-Fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl 4-methylbenzenesulfonate
CID 59378250
(3R,4R)-5,8-difluoro-4-(4-methylphenyl)sulfonyl-3-propylsulfanyl-3,4-dihydro-2H-chromene
CID 70316148
[7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
CID 72448497
[(2R)-7-(3-fluorocyclohexa-2,4-dien-1-yl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl methanesulfonate
CID 89361000
(6-fluoro-8-phenylsulfanyl-3,4-dihydro-2H-chromen-2-yl)methanol
CID 140393513
[8-(benzenesulfinyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanol
CID 140393514

Frequently Asked Questions

What is the IUPAC name of (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate?
The IUPAC name of (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate (CID 18694176) is (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate.
What is the SMILES notation for (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate?
The canonical SMILES for (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate is CCSc1cc(F)cc2c1OC(COS(C)(=O)=O)CC2.
What is the InChIKey of (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate?
The InChIKey is SGHDRDAMHLHEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S2/c1-3-19-12-7-10(14)6-9-4-5-11(18-13(9)12)8-17-20(2,15)16/h6-7,11H,3-5,8H2,1-2H3.
What are the key properties of (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate?
(8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate has a molecular weight of 320.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethylsulfanyl-6-fluoro-3,4-dihydro-2H-chromen-2-yl)methyl methanesulfonate is sourced from PubChem (CID 18694176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).