(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol

C16H22OS — CID 100929196

IUPAC(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(CSc1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22OS/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14+,16-/m0/s1
InChIKeyHEAXOPHLBPKEEO-BJJXKVORSA-N
MW262.42 g/mol
LogP3.97
Rot. Bonds3

About (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 100929196) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID100929196
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@]1(CSc1ccccc1)[C@H](O)C2
InChIInChI=1S/C16H22OS/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14+,16-/m0/s1
InChIKeyHEAXOPHLBPKEEO-BJJXKVORSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 100929196) is (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@]1(CSc1ccccc1)[C@H](O)C2.
What is the InChIKey of (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is HEAXOPHLBPKEEO-BJJXKVORSA-N. The full InChI is InChI=1S/C16H22OS/c1-15(2)12-8-9-16(15,14(17)10-12)11-18-13-6-4-3-5-7-13/h3-7,12,14,17H,8-11H2,1-2H3/t12-,14+,16-/m0/s1.
What are the key properties of (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 262.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 100929196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).