2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol

C15H28O2S — CID 91354630

IUPAC2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
SMILESCSCO[C@@H]1CCCC2C1CCC[C@@H]2C(C)(C)O
InChIInChI=1S/C15H28O2S/c1-15(2,16)13-8-4-7-12-11(13)6-5-9-14(12)17-10-18-3/h11-14,16H,4-10H2,1-3H3/t11?,12?,13-,14+/m0/s1
InChIKeyAAXFLGIYOWDSIM-CLRIEMFWSA-N
MW272.45 g/mol
LogP3.68
Rot. Bonds4

About 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol

2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol (PubChem CID 91354630) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
PubChem CID91354630
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
SMILESCSCO[C@@H]1CCCC2C1CCC[C@@H]2C(C)(C)O
InChIInChI=1S/C15H28O2S/c1-15(2,16)13-8-4-7-12-11(13)6-5-9-14(12)17-10-18-3/h11-14,16H,4-10H2,1-3H3/t11?,12?,13-,14+/m0/s1
InChIKeyAAXFLGIYOWDSIM-CLRIEMFWSA-N
XLogP3.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol (CID 91354630) is 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol is CSCO[C@@H]1CCCC2C1CCC[C@@H]2C(C)(C)O.
What is the InChIKey of 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
The InChIKey is AAXFLGIYOWDSIM-CLRIEMFWSA-N. The full InChI is InChI=1S/C15H28O2S/c1-15(2,16)13-8-4-7-12-11(13)6-5-9-14(12)17-10-18-3/h11-14,16H,4-10H2,1-3H3/t11?,12?,13-,14+/m0/s1.
What are the key properties of 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol?
2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol has a molecular weight of 272.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-5-(methylsulfanylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol is sourced from PubChem (CID 91354630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).