ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate

C14H24F2O2S — CID 58814859

IUPACethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CSC(C)(C)C)CCC(F)(F)CC1
InChIInChI=1S/C14H24F2O2S/c1-5-18-11(17)13(10-19-12(2,3)4)6-8-14(15,16)9-7-13/h5-10H2,1-4H3
InChIKeyHQRWEEWLMNZPJN-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.28
Rot. Bonds4

About ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 58814859) has the molecular formula C14H24F2O2S and a molecular weight of 294.41 g/mol. Its IUPAC name is ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
PubChem CID58814859
Molecular FormulaC14H24F2O2S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Nameethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CSC(C)(C)C)CCC(F)(F)CC1
InChIInChI=1S/C14H24F2O2S/c1-5-18-11(17)13(10-19-12(2,3)4)6-8-14(15,16)9-7-13/h5-10H2,1-4H3
InChIKeyHQRWEEWLMNZPJN-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate (CID 58814859) is ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(CSC(C)(C)C)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is HQRWEEWLMNZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O2S/c1-5-18-11(17)13(10-19-12(2,3)4)6-8-14(15,16)9-7-13/h5-10H2,1-4H3.
What are the key properties of ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 294.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 58814859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).