3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol

C14H18O2S — CID 5257668

IUPAC3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(S(=O)C2C3CCC(C3)C2O)cc1
InChIInChI=1S/C14H18O2S/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-15H,4-5,8H2,1H3
InChIKeyGXRAHXUYUFGKKY-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.26
Rot. Bonds2

About 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol

3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol (PubChem CID 5257668) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol
PubChem CID5257668
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol
SMILESCc1ccc(S(=O)C2C3CCC(C3)C2O)cc1
InChIInChI=1S/C14H18O2S/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-15H,4-5,8H2,1H3
InChIKeyGXRAHXUYUFGKKY-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol (CID 5257668) is 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol is Cc1ccc(S(=O)C2C3CCC(C3)C2O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is GXRAHXUYUFGKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-2-6-12(7-3-9)17(16)14-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13-15H,4-5,8H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol?
3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 250.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 5257668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).