trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid

C12H14F2O2S — CID 155163139

IUPACtrans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc([C@H]2CC(F)(F)CC[C@@H]2C(=O)O)cs1
InChIInChI=1S/C12H14F2O2S/c1-7-4-8(6-17-7)10-5-12(13,14)3-2-9(10)11(15)16/h4,6,9-10H,2-3,5H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyRPDNBAFGSCGMPN-VHSXEESVSA-N
MW260.30 g/mol
LogP3.66
Rot. Bonds2

About trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 155163139) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid
PubChem CID155163139
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Nametrans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc([C@H]2CC(F)(F)CC[C@@H]2C(=O)O)cs1
InChIInChI=1S/C12H14F2O2S/c1-7-4-8(6-17-7)10-5-12(13,14)3-2-9(10)11(15)16/h4,6,9-10H,2-3,5H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyRPDNBAFGSCGMPN-VHSXEESVSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid (CID 155163139) is trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid is Cc1cc([C@H]2CC(F)(F)CC[C@@H]2C(=O)O)cs1.
What is the InChIKey of trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is RPDNBAFGSCGMPN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-7-4-8(6-17-7)10-5-12(13,14)3-2-9(10)11(15)16/h4,6,9-10H,2-3,5H2,1H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4,4-difluoro-2-(5-methylthiophen-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155163139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).