3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol

C16H22OS2 — CID 589285

IUPAC3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol
SMILESCC1(Cc2ccccc2)CCC2(SCCCS2)C1O
InChIInChI=1S/C16H22OS2/c1-15(12-13-6-3-2-4-7-13)8-9-16(14(15)17)18-10-5-11-19-16/h2-4,6-7,14,17H,5,8-12H2,1H3
InChIKeyCSJRHMZMTUZENO-UHFFFAOYSA-N
MW294.48 g/mol
LogP3.96
Rot. Bonds2

About 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol

3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol (PubChem CID 589285) has the molecular formula C16H22OS2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol
PubChem CID589285
Molecular FormulaC16H22OS2
Molecular Weight294.48 g/mol
Exact Mass294.11
IUPAC Name3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol
SMILESCC1(Cc2ccccc2)CCC2(SCCCS2)C1O
InChIInChI=1S/C16H22OS2/c1-15(12-13-6-3-2-4-7-13)8-9-16(14(15)17)18-10-5-11-19-16/h2-4,6-7,14,17H,5,8-12H2,1H3
InChIKeyCSJRHMZMTUZENO-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[(1R,2S)-1-methyl-2-propan-2-ylcyclopropyl]methylbenzene
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2-benzyl-2-but-3-enyl-1,3-dithiane
CID 10858362
(1-benzylcyclopropyl)methanediol
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CID 67149212
1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
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[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
2-benzyl-2-methylpiperidin-3-ol;hydrochloride
CID 115044516
1-benzyl-2,3-dimethylcyclohexan-1-ol
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CID 121352123

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol?
The IUPAC name of 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol (CID 589285) is 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol.
What is the SMILES notation for 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol?
The canonical SMILES for 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol is CC1(Cc2ccccc2)CCC2(SCCCS2)C1O.
What is the InChIKey of 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol?
The InChIKey is CSJRHMZMTUZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS2/c1-15(12-13-6-3-2-4-7-13)8-9-16(14(15)17)18-10-5-11-19-16/h2-4,6-7,14,17H,5,8-12H2,1H3.
What are the key properties of 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol?
3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol has a molecular weight of 294.48 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methyl-6,10-dithiaspiro[4.5]decan-4-ol is sourced from PubChem (CID 589285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).