4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one

C18H22O4S — CID 11325115

IUPAC4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
SMILESCc1ccc(SC2OC(=O)CC23CCC2(CC3)OCCO2)cc1
InChIInChI=1S/C18H22O4S/c1-13-2-4-14(5-3-13)23-16-17(12-15(19)22-16)6-8-18(9-7-17)20-10-11-21-18/h2-5,16H,6-12H2,1H3
InChIKeyHUKXSAAMFMOIQI-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.66
Rot. Bonds2

About 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one

4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one (PubChem CID 11325115) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
PubChem CID11325115
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
SMILESCc1ccc(SC2OC(=O)CC23CCC2(CC3)OCCO2)cc1
InChIInChI=1S/C18H22O4S/c1-13-2-4-14(5-3-13)23-16-17(12-15(19)22-16)6-8-18(9-7-17)20-10-11-21-18/h2-5,16H,6-12H2,1H3
InChIKeyHUKXSAAMFMOIQI-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one
CID 12006720
Methyl 2-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylsulfanyl]phenyl]acetate
CID 20197483
Methyl 2-[4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylsulfanyl]phenyl]acetate
CID 20197550
methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate
CID 54383167
methyl 2-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate
CID 54383168
Methyl 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]acetate
CID 54383169
methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate
CID 54463351
Ethyl 8-phenylsulfanyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 123783640
2-[[4-(1,3-Dioxolan-2-ylmethylsulfanyl)phenyl]methyl]hexanoic acid
CID 124019661
[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate
CID 138514704
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10666478

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one (CID 11325115) is 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one is Cc1ccc(SC2OC(=O)CC23CCC2(CC3)OCCO2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one?
The InChIKey is HUKXSAAMFMOIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-13-2-4-14(5-3-13)23-16-17(12-15(19)22-16)6-8-18(9-7-17)20-10-11-21-18/h2-5,16H,6-12H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one?
4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one has a molecular weight of 334.44 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one is sourced from PubChem (CID 11325115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).