(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

C15H20OS — CID 102298301

IUPAC(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESO[C@]12CCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C15H20OS/c16-15-8-4-5-13(15)9-12(10-15)11-17-14-6-2-1-3-7-14/h1-3,6-7,12-13,16H,4-5,8-11H2/t12-,13+,15-/m0/s1
InChIKeyJDIRLUJLXCQKFA-GUTXKFCHSA-N
MW248.39 g/mol
LogP3.72
Rot. Bonds3

About (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol

(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (PubChem CID 102298301) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.

Molecular Properties

Compound Name(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
PubChem CID102298301
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol
SMILESO[C@]12CCC[C@@H]1C[C@H](CSc1ccccc1)C2
InChIInChI=1S/C15H20OS/c16-15-8-4-5-13(15)9-12(10-15)11-17-14-6-2-1-3-7-14/h1-3,6-7,12-13,16H,4-5,8-11H2/t12-,13+,15-/m0/s1
InChIKeyJDIRLUJLXCQKFA-GUTXKFCHSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The IUPAC name of (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol (CID 102298301) is (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol.
What is the SMILES notation for (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The canonical SMILES for (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is O[C@]12CCC[C@@H]1C[C@H](CSc1ccccc1)C2.
What is the InChIKey of (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
The InChIKey is JDIRLUJLXCQKFA-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20OS/c16-15-8-4-5-13(15)9-12(10-15)11-17-14-6-2-1-3-7-14/h1-3,6-7,12-13,16H,4-5,8-11H2/t12-,13+,15-/m0/s1.
What are the key properties of (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol?
(2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol has a molecular weight of 248.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ol is sourced from PubChem (CID 102298301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).