2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol

C17H22F2O2S — CID 155298849

IUPAC2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol
SMILESCc1cc(C2CCC(C3OCC(S)CO3)CC2)cc(F)c1F
InChIInChI=1S/C17H22F2O2S/c1-10-6-13(7-15(18)16(10)19)11-2-4-12(5-3-11)17-20-8-14(22)9-21-17/h6-7,11-12,14,17,22H,2-5,8-9H2,1H3
InChIKeyZBAPAESFOYVEHK-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.22
Rot. Bonds2

About 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol

2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol (PubChem CID 155298849) has the molecular formula C17H22F2O2S and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol
PubChem CID155298849
Molecular FormulaC17H22F2O2S
Molecular Weight328.42 g/mol
Exact Mass328.13
IUPAC Name2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol
SMILESCc1cc(C2CCC(C3OCC(S)CO3)CC2)cc(F)c1F
InChIInChI=1S/C17H22F2O2S/c1-10-6-13(7-15(18)16(10)19)11-2-4-12(5-3-11)17-20-8-14(22)9-21-17/h6-7,11-12,14,17,22H,2-5,8-9H2,1H3
InChIKeyZBAPAESFOYVEHK-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol (CID 155298849) is 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol is Cc1cc(C2CCC(C3OCC(S)CO3)CC2)cc(F)c1F.
What is the InChIKey of 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol?
The InChIKey is ZBAPAESFOYVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2S/c1-10-6-13(7-15(18)16(10)19)11-2-4-12(5-3-11)17-20-8-14(22)9-21-17/h6-7,11-12,14,17,22H,2-5,8-9H2,1H3.
What are the key properties of 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol?
2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol has a molecular weight of 328.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluoro-5-methylphenyl)cyclohexyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 155298849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).