3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane

C21H32O3S — CID 134928791

IUPAC3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
SMILESCC1(CSc2ccccc2)COC2(CCCCCCCCCC2)OO1
InChIInChI=1S/C21H32O3S/c1-20(18-25-19-13-9-8-10-14-19)17-22-21(24-23-20)15-11-6-4-2-3-5-7-12-16-21/h8-10,13-14H,2-7,11-12,15-18H2,1H3
InChIKeyCYUAMNDQRIGMHN-UHFFFAOYSA-N
MW364.55 g/mol
LogP6.13
Rot. Bonds3

About 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane

3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane (PubChem CID 134928791) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane.

Molecular Properties

Compound Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
PubChem CID134928791
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
SMILESCC1(CSc2ccccc2)COC2(CCCCCCCCCC2)OO1
InChIInChI=1S/C21H32O3S/c1-20(18-25-19-13-9-8-10-14-19)17-22-21(24-23-20)15-11-6-4-2-3-5-7-12-16-21/h8-10,13-14H,2-7,11-12,15-18H2,1H3
InChIKeyCYUAMNDQRIGMHN-UHFFFAOYSA-N
XLogP6.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
7-Methyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
CID 11323093
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
(2S,4S,6S)-2-tert-butyl-4-hexyl-6-phenylsulfanyl-1,3-dioxane
CID 10042669
(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
[(1-Methoxypentadecyl)sulfanyl]benzene
CID 13215949
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The IUPAC name of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane (CID 134928791) is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane.
What is the SMILES notation for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The canonical SMILES for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane is CC1(CSc2ccccc2)COC2(CCCCCCCCCC2)OO1.
What is the InChIKey of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The InChIKey is CYUAMNDQRIGMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3S/c1-20(18-25-19-13-9-8-10-14-19)17-22-21(24-23-20)15-11-6-4-2-3-5-7-12-16-21/h8-10,13-14H,2-7,11-12,15-18H2,1H3.
What are the key properties of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane has a molecular weight of 364.55 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane is sourced from PubChem (CID 134928791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).