[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol

C21H32OS4 — CID 101433311

IUPAC[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol
SMILESCC(C)(C)CC1(CC2(C(O)c3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C21H32OS4/c1-19(2,3)15-20(23-11-7-12-24-20)16-21(25-13-8-14-26-21)18(22)17-9-5-4-6-10-17/h4-6,9-10,18,22H,7-8,11-16H2,1-3H3
InChIKeyVIDAFXRCVOJHSK-UHFFFAOYSA-N
MW428.75 g/mol
LogP6.68
Rot. Bonds5

About [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol

[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol (PubChem CID 101433311) has the molecular formula C21H32OS4 and a molecular weight of 428.75 g/mol. Its IUPAC name is [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol
PubChem CID101433311
Molecular FormulaC21H32OS4
Molecular Weight428.75 g/mol
Exact Mass428.13
IUPAC Name[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol
SMILESCC(C)(C)CC1(CC2(C(O)c3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C21H32OS4/c1-19(2,3)15-20(23-11-7-12-24-20)16-21(25-13-8-14-26-21)18(22)17-9-5-4-6-10-17/h4-6,9-10,18,22H,7-8,11-16H2,1-3H3
InChIKeyVIDAFXRCVOJHSK-UHFFFAOYSA-N
XLogP6.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol?
The IUPAC name of [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol (CID 101433311) is [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol.
What is the SMILES notation for [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol?
The canonical SMILES for [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol is CC(C)(C)CC1(CC2(C(O)c3ccccc3)SCCCS2)SCCCS1.
What is the InChIKey of [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol?
The InChIKey is VIDAFXRCVOJHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS4/c1-19(2,3)15-20(23-11-7-12-24-20)16-21(25-13-8-14-26-21)18(22)17-9-5-4-6-10-17/h4-6,9-10,18,22H,7-8,11-16H2,1-3H3.
What are the key properties of [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol?
[2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol has a molecular weight of 428.75 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,2-dimethylpropyl)-1,3-dithian-2-yl]methyl]-1,3-dithian-2-yl]-phenylmethanol is sourced from PubChem (CID 101433311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).