2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane

C18H20OS2 — CID 19989508

IUPAC2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane
SMILESCC1(c2ccc(OCc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C18H20OS2/c1-18(20-12-5-13-21-18)16-8-10-17(11-9-16)19-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3
InChIKeyXIPVFPBNUVTCMR-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.31
Rot. Bonds4

About 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane

2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane (PubChem CID 19989508) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane
PubChem CID19989508
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Name2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane
SMILESCC1(c2ccc(OCc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C18H20OS2/c1-18(20-12-5-13-21-18)16-8-10-17(11-9-16)19-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3
InChIKeyXIPVFPBNUVTCMR-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The IUPAC name of 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane (CID 19989508) is 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane.
What is the SMILES notation for 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The canonical SMILES for 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane is CC1(c2ccc(OCc3ccccc3)cc2)SCCCS1.
What is the InChIKey of 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane?
The InChIKey is XIPVFPBNUVTCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS2/c1-18(20-12-5-13-21-18)16-8-10-17(11-9-16)19-14-15-6-3-2-4-7-15/h2-4,6-11H,5,12-14H2,1H3.
What are the key properties of 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane?
2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane has a molecular weight of 316.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane is sourced from PubChem (CID 19989508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).