(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol

C13H22OS — CID 101258230

IUPAC(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol
SMILESC[C@H](O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22OS/c1-9(14)8-15-11-7-10-5-6-13(11,4)12(10,2)3/h7,9-10,14H,5-6,8H2,1-4H3/t9-,10+,13-/m0/s1
InChIKeyPTXTYTSXKGNLFJ-CWSCBRNRSA-N
MW226.38 g/mol
LogP3.44
Rot. Bonds3

About (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol

(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol (PubChem CID 101258230) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol
PubChem CID101258230
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol
SMILESC[C@H](O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22OS/c1-9(14)8-15-11-7-10-5-6-13(11,4)12(10,2)3/h7,9-10,14H,5-6,8H2,1-4H3/t9-,10+,13-/m0/s1
InChIKeyPTXTYTSXKGNLFJ-CWSCBRNRSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol (CID 101258230) is (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol is C[C@H](O)CSC1=C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol?
The InChIKey is PTXTYTSXKGNLFJ-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H22OS/c1-9(14)8-15-11-7-10-5-6-13(11,4)12(10,2)3/h7,9-10,14H,5-6,8H2,1-4H3/t9-,10+,13-/m0/s1.
What are the key properties of (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol?
(2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol has a molecular weight of 226.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]propan-2-ol is sourced from PubChem (CID 101258230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).