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

C12H23FO3S — CID 142851137

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

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

2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate (PubChem CID 142851137) has the molecular formula C12H23FO3S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
PubChem CID142851137
Molecular FormulaC12H23FO3S
Molecular Weight266.38 g/mol
Exact Mass266.14
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCS(C)(C)CCOC(=O)C1CCC(F)C(O)C1
InChIInChI=1S/C12H23FO3S/c1-17(2,3)7-6-16-12(15)9-4-5-10(13)11(14)8-9/h9-11,14H,4-8H2,1-3H3
InChIKeyMOLFNNFZSLCNAN-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

ethyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 68058533
Isopropyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69437032
Ethyl 3-hydroxycyclohexanecarboxylate
CID 3023897
2-(Trimethyl-lambda4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
CID 126724013
Propan-2-yl 1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 132231953
cis-propan-2-yl (1S,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 132231956
cis-propan-2-yl (1R,3R)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 132243741
Ethyl 1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 155165495
trans-ethyl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 155180800
trans-propan-2-yl (1R,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 175696869
cis-ethyl (1S,3S)-1-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 176105812
Methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
CID 44558705

Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate (CID 142851137) is 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate is CS(C)(C)CCOC(=O)C1CCC(F)C(O)C1.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is MOLFNNFZSLCNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FO3S/c1-17(2,3)7-6-16-12(15)9-4-5-10(13)11(14)8-9/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
2-(trimethyl-λ4-sulfanyl)ethyl 4-fluoro-3-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 4-fluoro-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 142851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).