2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane

C16H24O2S2 — CID 11186055

IUPAC2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
SMILESCOc1ccc(COC[C@@H](C)CC2SCCCS2)cc1
InChIInChI=1S/C16H24O2S2/c1-13(10-16-19-8-3-9-20-16)11-18-12-14-4-6-15(17-2)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyONPWYVSKLQVAEW-ZDUSSCGKSA-N
MW312.50 g/mol
LogP4.43
Rot. Bonds7

About 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane

2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane (PubChem CID 11186055) has the molecular formula C16H24O2S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
PubChem CID11186055
Molecular FormulaC16H24O2S2
Molecular Weight312.50 g/mol
Exact Mass312.12
IUPAC Name2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane
SMILESCOc1ccc(COC[C@@H](C)CC2SCCCS2)cc1
InChIInChI=1S/C16H24O2S2/c1-13(10-16-19-8-3-9-20-16)11-18-12-14-4-6-15(17-2)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyONPWYVSKLQVAEW-ZDUSSCGKSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dithiolane, 2-(2,4,6-trimethoxyphenyl)-
CID 38669
2-(4-Methoxyphenyl)-1,3-oxathiolane
CID 211137
2-(4-Methoxyphenyl)-1,3-dithiolane
CID 23175
2-(2-Methoxyphenyl)-1,3-dithiane
CID 32503
2-(4-Methoxyphenyl)-1,3-dithiane
CID 32504
4-(Methylthiomethyl)anisole
CID 5152827
1-Methoxy-4-((((4-methoxyphenyl)methyl)disulfanyl)methyl)benzene
CID 6422463
1-Methoxy-4-[3-[(4-methoxyphenyl)methyldisulfanyl]prop-2-enylsulfanylmethyl]benzene
CID 70687330
1-[3-(Benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
CID 70683085
1-Methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
CID 70683086
1-Methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
CID 70685172
1-(Butoxymethyl)-4-methoxybenzene
CID 220121

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane (CID 11186055) is 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane is COc1ccc(COC[C@@H](C)CC2SCCCS2)cc1.
What is the InChIKey of 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane?
The InChIKey is ONPWYVSKLQVAEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24O2S2/c1-13(10-16-19-8-3-9-20-16)11-18-12-14-4-6-15(17-2)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane?
2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane has a molecular weight of 312.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithiane is sourced from PubChem (CID 11186055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).