4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol

C14H25FO2S — CID 170105776

IUPAC4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(F)(C(CO)C2CCSCC2)CC1
InChIInChI=1S/C14H25FO2S/c1-13(17)4-6-14(15,7-5-13)12(10-16)11-2-8-18-9-3-11/h11-12,16-17H,2-10H2,1H3
InChIKeyXEKHRWNITPTHEV-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.77
Rot. Bonds3

About 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol

4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol (PubChem CID 170105776) has the molecular formula C14H25FO2S and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol
PubChem CID170105776
Molecular FormulaC14H25FO2S
Molecular Weight276.42 g/mol
Exact Mass276.16
IUPAC Name4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(F)(C(CO)C2CCSCC2)CC1
InChIInChI=1S/C14H25FO2S/c1-13(17)4-6-14(15,7-5-13)12(10-16)11-2-8-18-9-3-11/h11-12,16-17H,2-10H2,1H3
InChIKeyXEKHRWNITPTHEV-UHFFFAOYSA-N
XLogP2.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol (CID 170105776) is 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol is CC1(O)CCC(F)(C(CO)C2CCSCC2)CC1.
What is the InChIKey of 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol?
The InChIKey is XEKHRWNITPTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO2S/c1-13(17)4-6-14(15,7-5-13)12(10-16)11-2-8-18-9-3-11/h11-12,16-17H,2-10H2,1H3.
What are the key properties of 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol?
4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol has a molecular weight of 276.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-hydroxy-1-(thian-4-yl)ethyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170105776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).