S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate

C10H16F2O2S — CID 123571566

IUPACS-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
SMILESCCSC(=O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2S/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3
InChIKeyJLRNUBGRGWAEKB-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.45
Rot. Bonds3

About S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate

S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate (PubChem CID 123571566) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
PubChem CID123571566
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC NameS-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
SMILESCCSC(=O)C1(CO)CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2S/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3
InChIKeyJLRNUBGRGWAEKB-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
CID 10870445
1-[(Ethylsulfanyl)methyl]-4,4-difluorocyclohexane-1-carboxylic acid
CID 165979266
S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate
CID 123973348

Frequently Asked Questions

What is the IUPAC name of S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate?
The IUPAC name of S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate (CID 123571566) is S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate.
What is the SMILES notation for S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate?
The canonical SMILES for S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate is CCSC(=O)C1(CO)CCC(F)(F)CC1.
What is the InChIKey of S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate?
The InChIKey is JLRNUBGRGWAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-2-15-8(14)9(7-13)3-5-10(11,12)6-4-9/h13H,2-7H2,1H3.
What are the key properties of S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate?
S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate has a molecular weight of 238.30 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate is sourced from PubChem (CID 123571566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).