2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate

C12H23FO3S — CID 126724013

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
SMILESCS(C)(C)CCOC(=O)C1CCC(O)C(F)C1
InChIInChI=1S/C12H23FO3S/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9/h9-11,14H,4-8H2,1-3H3
InChIKeyJCHHYRPYLLQZBE-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.72
Rot. Bonds4

About 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate

2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate (PubChem CID 126724013) has the molecular formula C12H23FO3S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
PubChem CID126724013
Molecular FormulaC12H23FO3S
Molecular Weight266.38 g/mol
Exact Mass266.14
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
SMILESCS(C)(C)CCOC(=O)C1CCC(O)C(F)C1
InChIInChI=1S/C12H23FO3S/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9/h9-11,14H,4-8H2,1-3H3
InChIKeyJCHHYRPYLLQZBE-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
CID 59001147
methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 161115403
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
2-fluoroethyl cyclopropanecarboxylate
CID 130693210
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 122679276
8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 59015366
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
2-trimethylsilylethyl 3-methylcyclohexane-1-carboxylate
CID 59599392

Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate (CID 126724013) is 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate is CS(C)(C)CCOC(=O)C1CCC(O)C(F)C1.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is JCHHYRPYLLQZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO3S/c1-17(2,3)7-6-16-12(15)9-4-5-11(14)10(13)8-9/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate?
2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 126724013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).