(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

C17H24OS — CID 102298303

IUPAC(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESO[C@]12CCCCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C17H24OS/c18-17-10-6-2-3-7-15(17)11-14(12-17)13-19-16-8-4-1-5-9-16/h1,4-5,8-9,14-15,18H,2-3,6-7,10-13H2/t14-,15+,17-/m0/s1
InChIKeyGEWVFPOBZVKIKF-UXLLHSPISA-N
MW276.44 g/mol
LogP4.50
Rot. Bonds3

About (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol

(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (PubChem CID 102298303) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.

Molecular Properties

Compound Name(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
PubChem CID102298303
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
SMILESO[C@]12CCCCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C17H24OS/c18-17-10-6-2-3-7-15(17)11-14(12-17)13-19-16-8-4-1-5-9-16/h1,4-5,8-9,14-15,18H,2-3,6-7,10-13H2/t14-,15+,17-/m0/s1
InChIKeyGEWVFPOBZVKIKF-UXLLHSPISA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The IUPAC name of (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol (CID 102298303) is (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol.
What is the SMILES notation for (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The canonical SMILES for (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is O[C@]12CCCCC[C@@H]1C[C@H](CSc1ccccc1)C2.
What is the InChIKey of (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
The InChIKey is GEWVFPOBZVKIKF-UXLLHSPISA-N. The full InChI is InChI=1S/C17H24OS/c18-17-10-6-2-3-7-15(17)11-14(12-17)13-19-16-8-4-1-5-9-16/h1,4-5,8-9,14-15,18H,2-3,6-7,10-13H2/t14-,15+,17-/m0/s1.
What are the key properties of (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol?
(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol has a molecular weight of 276.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol is sourced from PubChem (CID 102298303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).