2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane

C16H22OS4 — CID 101433893

IUPAC2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane
SMILESCC1(COc2ccc(C3SCCCS3)cc2)SCCCS1
InChIInChI=1S/C16H22OS4/c1-16(20-10-3-11-21-16)12-17-14-6-4-13(5-7-14)15-18-8-2-9-19-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyFDNQIMXNFAYWDS-UHFFFAOYSA-N
MW358.62 g/mol
LogP5.52
Rot. Bonds4

About 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane

2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane (PubChem CID 101433893) has the molecular formula C16H22OS4 and a molecular weight of 358.62 g/mol. Its IUPAC name is 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane
PubChem CID101433893
Molecular FormulaC16H22OS4
Molecular Weight358.62 g/mol
Exact Mass358.06
IUPAC Name2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane
SMILESCC1(COc2ccc(C3SCCCS3)cc2)SCCCS1
InChIInChI=1S/C16H22OS4/c1-16(20-10-3-11-21-16)12-17-14-6-4-13(5-7-14)15-18-8-2-9-19-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyFDNQIMXNFAYWDS-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.62
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane?
The IUPAC name of 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane (CID 101433893) is 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane?
The canonical SMILES for 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane is CC1(COc2ccc(C3SCCCS3)cc2)SCCCS1.
What is the InChIKey of 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane?
The InChIKey is FDNQIMXNFAYWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS4/c1-16(20-10-3-11-21-16)12-17-14-6-4-13(5-7-14)15-18-8-2-9-19-15/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane?
2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane has a molecular weight of 358.62 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-2-methyl-1,3-dithiane is sourced from PubChem (CID 101433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).