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

C14H18O2S4 — CID 22602311

IUPAC[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(c2cccc(C3SCC(CO)S3)c2)S1
InChIInChI=1S/C14H18O2S4/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2
InChIKeySBYZWWBSQUWWGW-UHFFFAOYSA-N
MW346.56 g/mol
LogP3.37
Rot. Bonds4

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

[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol (PubChem CID 22602311) has the molecular formula C14H18O2S4 and a molecular weight of 346.56 g/mol. Its IUPAC name is [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol
PubChem CID22602311
Molecular FormulaC14H18O2S4
Molecular Weight346.56 g/mol
Exact Mass346.02
IUPAC Name[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol
SMILESOCC1CSC(c2cccc(C3SCC(CO)S3)c2)S1
InChIInChI=1S/C14H18O2S4/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2
InChIKeySBYZWWBSQUWWGW-UHFFFAOYSA-N
XLogP3.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol (CID 22602311) is [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol is OCC1CSC(c2cccc(C3SCC(CO)S3)c2)S1.
What is the InChIKey of [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol?
The InChIKey is SBYZWWBSQUWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S4/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2.
What are the key properties of [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol?
[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol has a molecular weight of 346.56 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 22602311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).