1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol

C21H26O5S — CID 70836912

IUPAC1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2ccc(OCC3OC(C)O3)c(C)c2)cc1
InChIInChI=1S/C21H26O5S/c1-14-4-6-18(7-5-14)23-11-17(22)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16-17,21-22H,11-13H2,1-3H3
InChIKeyKJHKPXHWJUJBPZ-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.93
Rot. Bonds9

About 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol

1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol (PubChem CID 70836912) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
PubChem CID70836912
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CSc2ccc(OCC3OC(C)O3)c(C)c2)cc1
InChIInChI=1S/C21H26O5S/c1-14-4-6-18(7-5-14)23-11-17(22)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16-17,21-22H,11-13H2,1-3H3
InChIKeyKJHKPXHWJUJBPZ-UHFFFAOYSA-N
XLogP3.93
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
1-(4-methylphenoxy)-3-thiophen-3-ylsulfanylpropan-2-ol
CID 155719025
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane
CID 70657874
1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
2-methyl-4-[(2-methylphenoxy)methyl]-1,3-dioxetane
CID 89175993
4-[3-(3,4-dimethoxyphenoxy)-2-hydroxypropyl]sulfanylphenol
CID 19981837
4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
CID 70967264
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
1-cyclopropyl-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066361

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol (CID 70836912) is 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CSc2ccc(OCC3OC(C)O3)c(C)c2)cc1.
What is the InChIKey of 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is KJHKPXHWJUJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-14-4-6-18(7-5-14)23-11-17(22)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16-17,21-22H,11-13H2,1-3H3.
What are the key properties of 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol?
1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 390.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 70836912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).