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

C18H24OS — CID 102298304

IUPAC(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESC=C[C@H]1[C@@H](CSc2ccccc2)C[C@H]2CCCC[C@@]21O
InChIInChI=1S/C18H24OS/c1-2-17-14(13-20-16-9-4-3-5-10-16)12-15-8-6-7-11-18(15,17)19/h2-5,9-10,14-15,17,19H,1,6-8,11-13H2/t14-,15-,17+,18-/m1/s1
InChIKeyJCBUGIDHBZKHJT-XYVMCAHJSA-N
MW288.46 g/mol
LogP4.52
Rot. Bonds4

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

(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 102298304) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID102298304
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESC=C[C@H]1[C@@H](CSc2ccccc2)C[C@H]2CCCC[C@@]21O
InChIInChI=1S/C18H24OS/c1-2-17-14(13-20-16-9-4-3-5-10-16)12-15-8-6-7-11-18(15,17)19/h2-5,9-10,14-15,17,19H,1,6-8,11-13H2/t14-,15-,17+,18-/m1/s1
InChIKeyJCBUGIDHBZKHJT-XYVMCAHJSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,3aR,7aR)-3-ethenyl-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
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
(2S,3aS,7aR)-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102298300
2,2,6,6-Tetramethyl-1-(phenylsulfanylmethyl)cyclohexan-1-ol
CID 134880464
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
cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 134997444
trans-(1S,2S)-1-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 134998692

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 102298304) is (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is C=C[C@H]1[C@@H](CSc2ccccc2)C[C@H]2CCCC[C@@]21O.
What is the InChIKey of (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is JCBUGIDHBZKHJT-XYVMCAHJSA-N. The full InChI is InChI=1S/C18H24OS/c1-2-17-14(13-20-16-9-4-3-5-10-16)12-15-8-6-7-11-18(15,17)19/h2-5,9-10,14-15,17,19H,1,6-8,11-13H2/t14-,15-,17+,18-/m1/s1.
What are the key properties of (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 288.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,7aR)-3-ethenyl-2-(phenylsulfanylmethyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 102298304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).