(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

C16H22OS — CID 102298300

IUPAC(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO[C@]12CCCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C16H22OS/c17-16-9-5-4-6-14(16)10-13(11-16)12-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2/t13-,14+,16-/m0/s1
InChIKeyPDHTUIHBMFGIOJ-LZWOXQAQSA-N
MW262.42 g/mol
LogP4.11
Rot. Bonds3

About (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 102298300) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID102298300
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO[C@]12CCCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C16H22OS/c17-16-9-5-4-6-14(16)10-13(11-16)12-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2/t13-,14+,16-/m0/s1
InChIKeyPDHTUIHBMFGIOJ-LZWOXQAQSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol with MolForge

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Related Compounds

(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
CID 102298301
(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
CID 102298303
(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102298304
trans-(1R,2R)-1-(phenylsulfanylmethyl)-2-[(E)-3-phenylsulfanylprop-2-enyl]cyclohexan-1-ol
CID 135078825
2-(Phenylsulfanylmethyl)-1,3-dihydroinden-2-ol
CID 154716481
2-Methyl-1-(phenylsulfanylmethyl)cyclohexan-1-ol
CID 329395
2,2,6,6-Tetramethyl-1-(phenylsulfanylmethyl)cyclohexan-1-ol
CID 134880464
1,1-Dicyclohexyl-2-phenylsulfanylpropan-1-ol
CID 134880644
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
1-[Bis(phenylsulfanyl)methyl]cyclononan-1-ol
CID 134929968
(1S,2S,3R)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 134996780
(1S,2S,3S)-1,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 134997155

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 102298300) is (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is O[C@]12CCCC[C@@H]1C[C@H](CSc1ccccc1)C2.
What is the InChIKey of (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is PDHTUIHBMFGIOJ-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H22OS/c17-16-9-5-4-6-14(16)10-13(11-16)12-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2/t13-,14+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 262.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 102298300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).