1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione

C16H22OS — CID 135965991

IUPAC1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione
SMILESCC(=S)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C16H22OS/c1-10(18)11-8-12-13(9-14(11)17)16(4,5)7-6-15(12,2)3/h8-9,17H,6-7H2,1-5H3
InChIKeyGJCHJZLFEDRHLR-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.48
Rot. Bonds1

About 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione

1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione (PubChem CID 135965991) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione.

Molecular Properties

Compound Name1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione
PubChem CID135965991
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione
SMILESCC(=S)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C16H22OS/c1-10(18)11-8-12-13(9-14(11)17)16(4,5)7-6-15(12,2)3/h8-9,17H,6-7H2,1-5H3
InChIKeyGJCHJZLFEDRHLR-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione?
The IUPAC name of 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione (CID 135965991) is 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione.
What is the SMILES notation for 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione?
The canonical SMILES for 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione is CC(=S)c1cc2c(cc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione?
The InChIKey is GJCHJZLFEDRHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-10(18)11-8-12-13(9-14(11)17)16(4,5)7-6-15(12,2)3/h8-9,17H,6-7H2,1-5H3.
What are the key properties of 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione?
1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione has a molecular weight of 262.42 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanethione is sourced from PubChem (CID 135965991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).