methyl 4-butyl-3,3-difluorothiane-4-carboxylate

C11H18F2O2S — CID 84804268

IUPACmethyl 4-butyl-3,3-difluorothiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-3-4-5-10(9(14)15-2)6-7-16-8-11(10,12)13/h3-8H2,1-2H3
InChIKeyLGGGPHOXQMQPLE-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.11
Rot. Bonds4

About methyl 4-butyl-3,3-difluorothiane-4-carboxylate

methyl 4-butyl-3,3-difluorothiane-4-carboxylate (PubChem CID 84804268) has the molecular formula C11H18F2O2S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 4-butyl-3,3-difluorothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-butyl-3,3-difluorothiane-4-carboxylate
PubChem CID84804268
Molecular FormulaC11H18F2O2S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Namemethyl 4-butyl-3,3-difluorothiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C11H18F2O2S/c1-3-4-5-10(9(14)15-2)6-7-16-8-11(10,12)13/h3-8H2,1-2H3
InChIKeyLGGGPHOXQMQPLE-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-butyl-3,3-difluorothiane-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 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 57788399
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
Methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815103
Methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
CID 58815119
Methyl 2-(7,7-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87339668
Methyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87339786
Methyl 2-(5,5-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340071
Methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
Methyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87341483
Methyl 2,6,6-trimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518284
Methyl 6,6-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518306
Methyl 3-ethyl-4-fluorothiane-3-carboxylate
CID 84779163

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-3,3-difluorothiane-4-carboxylate?
The IUPAC name of methyl 4-butyl-3,3-difluorothiane-4-carboxylate (CID 84804268) is methyl 4-butyl-3,3-difluorothiane-4-carboxylate.
What is the SMILES notation for methyl 4-butyl-3,3-difluorothiane-4-carboxylate?
The canonical SMILES for methyl 4-butyl-3,3-difluorothiane-4-carboxylate is CCCCC1(C(=O)OC)CCSCC1(F)F.
What is the InChIKey of methyl 4-butyl-3,3-difluorothiane-4-carboxylate?
The InChIKey is LGGGPHOXQMQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2S/c1-3-4-5-10(9(14)15-2)6-7-16-8-11(10,12)13/h3-8H2,1-2H3.
What are the key properties of methyl 4-butyl-3,3-difluorothiane-4-carboxylate?
methyl 4-butyl-3,3-difluorothiane-4-carboxylate has a molecular weight of 252.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-3,3-difluorothiane-4-carboxylate is sourced from PubChem (CID 84804268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).