methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate

C11H16F2O2S — CID 84803915

IUPACmethyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CC2)CCSCC1(F)F
InChIInChI=1S/C11H16F2O2S/c1-15-9(14)10(6-8-2-3-8)4-5-16-7-11(10,12)13/h8H,2-7H2,1H3
InChIKeyCBYNFYWLRXJJSB-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.72
Rot. Bonds3

About methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate

methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate (PubChem CID 84803915) has the molecular formula C11H16F2O2S and a molecular weight of 250.31 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate
PubChem CID84803915
Molecular FormulaC11H16F2O2S
Molecular Weight250.31 g/mol
Exact Mass250.08
IUPAC Namemethyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CC2)CCSCC1(F)F
InChIInChI=1S/C11H16F2O2S/c1-15-9(14)10(6-8-2-3-8)4-5-16-7-11(10,12)13/h8H,2-7H2,1H3
InChIKeyCBYNFYWLRXJJSB-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-ethyl-4,4-difluorothiane-3-carboxylate
CID 84789720
4-(Cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84798139
3-(Cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84798140
Methyl 3,3-difluoro-4-propylthiane-4-carboxylate
CID 84799226
4-Butyl-3,3-difluorothiane-4-carboxylic acid
CID 84799228
Methyl 4,4-difluoro-3-propylthiane-3-carboxylate
CID 84799229
3-Butyl-4,4-difluorothiane-3-carboxylic acid
CID 84799231
Methyl 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylate
CID 84803917
Methyl 3,3-difluoro-4-(2-methylpropyl)thiane-4-carboxylate
CID 84804265
3,3-Difluoro-4-(3-methylbutyl)thiane-4-carboxylic acid
CID 84804267
Methyl 4-butyl-3,3-difluorothiane-4-carboxylate
CID 84804268
Methyl 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylate
CID 84804269

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate?
The IUPAC name of methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate (CID 84803915) is methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate?
The canonical SMILES for methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate is COC(=O)C1(CC2CC2)CCSCC1(F)F.
What is the InChIKey of methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate?
The InChIKey is CBYNFYWLRXJJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2S/c1-15-9(14)10(6-8-2-3-8)4-5-16-7-11(10,12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate?
methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate has a molecular weight of 250.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate is sourced from PubChem (CID 84803915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).