methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate

C13H21FO4S — CID 84815006

IUPACmethyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CCCC2)CCS(=O)(=O)CC1F
InChIInChI=1S/C13H21FO4S/c1-18-12(15)13(8-10-4-2-3-5-10)6-7-19(16,17)9-11(13)14/h10-11H,2-9H2,1H3
InChIKeyQMPVYEHTFZIBAC-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.88
Rot. Bonds3

About methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate

methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate (PubChem CID 84815006) has the molecular formula C13H21FO4S and a molecular weight of 292.37 g/mol. Its IUPAC name is methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate
PubChem CID84815006
Molecular FormulaC13H21FO4S
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CCCC2)CCS(=O)(=O)CC1F
InChIInChI=1S/C13H21FO4S/c1-18-12(15)13(8-10-4-2-3-5-10)6-7-19(16,17)9-11(13)14/h10-11H,2-9H2,1H3
InChIKeyQMPVYEHTFZIBAC-UHFFFAOYSA-N
XLogP1.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate 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

Methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378319
Methyl 6,6-dimethyl-5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378450
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 67250583
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70881665
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 117754912
Methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84812424
Methyl 3-(cyclopropylmethyl)-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84812426
Methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
Methyl 4,4-difluoro-3-(2-methylpropyl)-1,1-dioxothiane-3-carboxylate
CID 84813122
Methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84813125
4-(Cyclohexylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylic acid
CID 84815005
3-(Cyclohexylmethyl)-4-fluoro-1,1-dioxothiane-3-carboxylic acid
CID 84815007

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate (CID 84815006) is methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate is COC(=O)C1(CC2CCCC2)CCS(=O)(=O)CC1F.
What is the InChIKey of methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate?
The InChIKey is QMPVYEHTFZIBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4S/c1-18-12(15)13(8-10-4-2-3-5-10)6-7-19(16,17)9-11(13)14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate?
methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate has a molecular weight of 292.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopentylmethyl)-3-fluoro-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84815006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).