[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol

C16H18O2S4 — CID 141049405

IUPAC[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(Cc2ccccc2CC2SC=C(CO)S2)S1
InChIInChI=1S/C16H18O2S4/c17-7-13-9-19-15(21-13)5-11-3-1-2-4-12(11)6-16-20-10-14(8-18)22-16/h1-4,9-10,15-18H,5-8H2
InChIKeyQLTLOMVLLPCBAH-UHFFFAOYSA-N
MW370.59 g/mol
LogP4.05
Rot. Bonds6

About [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol

[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol (PubChem CID 141049405) has the molecular formula C16H18O2S4 and a molecular weight of 370.59 g/mol. Its IUPAC name is [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol
PubChem CID141049405
Molecular FormulaC16H18O2S4
Molecular Weight370.59 g/mol
Exact Mass370.02
IUPAC Name[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol
SMILESOCC1=CSC(Cc2ccccc2CC2SC=C(CO)S2)S1
InChIInChI=1S/C16H18O2S4/c17-7-13-9-19-15(21-13)5-11-3-1-2-4-12(11)6-16-20-10-14(8-18)22-16/h1-4,9-10,15-18H,5-8H2
InChIKeyQLTLOMVLLPCBAH-UHFFFAOYSA-N
XLogP4.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol (CID 141049405) is [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol is OCC1=CSC(Cc2ccccc2CC2SC=C(CO)S2)S1.
What is the InChIKey of [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol?
The InChIKey is QLTLOMVLLPCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S4/c17-7-13-9-19-15(21-13)5-11-3-1-2-4-12(11)6-16-20-10-14(8-18)22-16/h1-4,9-10,15-18H,5-8H2.
What are the key properties of [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol?
[2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol has a molecular weight of 370.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[4-(hydroxymethyl)-1,3-dithiol-2-yl]methyl]phenyl]methyl]-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 141049405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).