1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid

C12H20F2O2S — CID 58814825

IUPAC1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O2S/c1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16)
InChIKeyODJDWNJPEQFWPO-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.80
Rot. Bonds3

About 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid

1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 58814825) has the molecular formula C12H20F2O2S and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID58814825
Molecular FormulaC12H20F2O2S
Molecular Weight266.35 g/mol
Exact Mass266.12
IUPAC Name1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O2S/c1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16)
InChIKeyODJDWNJPEQFWPO-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 58814825) is 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid is CC(C)(C)SCC1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is ODJDWNJPEQFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2S/c1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 266.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 58814825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).