(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C16H22O2S — CID 15249267

IUPAC(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22O2S/c1-15(2)12-8-9-16(15,14(17)10-12)11-19(18)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-,19?/m1/s1
InChIKeyHXEDCISWTOCHKI-SPUGTIAHSA-N
MW278.42 g/mol
LogP2.98
Rot. Bonds3

About (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 15249267) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID15249267
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22O2S/c1-15(2)12-8-9-16(15,14(17)10-12)11-19(18)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-,19?/m1/s1
InChIKeyHXEDCISWTOCHKI-SPUGTIAHSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 15249267) is (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccccc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is HXEDCISWTOCHKI-SPUGTIAHSA-N. The full InChI is InChI=1S/C16H22O2S/c1-15(2)12-8-9-16(15,14(17)10-12)11-19(18)13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14-,16-,19?/m1/s1.
What are the key properties of (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 278.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-(benzenesulfinylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 15249267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).