1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane

C26H48F4O6S2 — CID 159834616

IUPAC1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane
SMILESC.C.CC(C)(C)S(=O)(=O)CC1(C(=O)O)CCC(F)(F)CC1.CC(C)(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O4S.C12H20F2O2S.2CH4/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11;1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11;;/h4-8H2,1-3H3,(H,15,16);4-8H2,1-3H3,(H,15,16);2*1H4
InChIKeyNNXACNCHFMKMQP-UHFFFAOYSA-N
MW596.79 g/mol
LogP7.55
Rot. Bonds6

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

1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane (PubChem CID 159834616) has the molecular formula C26H48F4O6S2 and a molecular weight of 596.79 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane
PubChem CID159834616
Molecular FormulaC26H48F4O6S2
Molecular Weight596.79 g/mol
Exact Mass596.28
IUPAC Name1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane
SMILESC.C.CC(C)(C)S(=O)(=O)CC1(C(=O)O)CCC(F)(F)CC1.CC(C)(C)SCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C12H20F2O4S.C12H20F2O2S.2CH4/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11;1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11;;/h4-8H2,1-3H3,(H,15,16);4-8H2,1-3H3,(H,15,16);2*1H4
InChIKeyNNXACNCHFMKMQP-UHFFFAOYSA-N
XLogP7.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane (CID 159834616) is 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane is C.C.CC(C)(C)S(=O)(=O)CC1(C(=O)O)CCC(F)(F)CC1.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;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane?
The InChIKey is NNXACNCHFMKMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4S.C12H20F2O2S.2CH4/c1-10(2,3)19(17,18)8-11(9(15)16)4-6-12(13,14)7-5-11;1-10(2,3)17-8-11(9(15)16)4-6-12(13,14)7-5-11;;/h4-8H2,1-3H3,(H,15,16);4-8H2,1-3H3,(H,15,16);2*1H4.
What are the key properties of 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane?
1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane has a molecular weight of 596.79 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;1-(tert-butylsulfonylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 159834616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).