bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol

C16H14Cl2OS3 — CID 14329263

IUPACbis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1SCSCS1
InChIInChI=1S/C16H14Cl2OS3/c17-13-5-1-11(2-6-13)16(19,15-21-9-20-10-22-15)12-3-7-14(18)8-4-12/h1-8,15,19H,9-10H2
InChIKeyZOSCGAHNQUGKOB-UHFFFAOYSA-N
MW389.39 g/mol
LogP5.68
Rot. Bonds3

About bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol

bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol (PubChem CID 14329263) has the molecular formula C16H14Cl2OS3 and a molecular weight of 389.39 g/mol. Its IUPAC name is bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol.

Molecular Properties

Compound Namebis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol
PubChem CID14329263
Molecular FormulaC16H14Cl2OS3
Molecular Weight389.39 g/mol
Exact Mass387.96
IUPAC Namebis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol
SMILESOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1SCSCS1
InChIInChI=1S/C16H14Cl2OS3/c17-13-5-1-11(2-6-13)16(19,15-21-9-20-10-22-15)12-3-7-14(18)8-4-12/h1-8,15,19H,9-10H2
InChIKeyZOSCGAHNQUGKOB-UHFFFAOYSA-N
XLogP5.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol?
The IUPAC name of bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol (CID 14329263) is bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol.
What is the SMILES notation for bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol?
The canonical SMILES for bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol is OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C1SCSCS1.
What is the InChIKey of bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol?
The InChIKey is ZOSCGAHNQUGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2OS3/c17-13-5-1-11(2-6-13)16(19,15-21-9-20-10-22-15)12-3-7-14(18)8-4-12/h1-8,15,19H,9-10H2.
What are the key properties of bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol?
bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol has a molecular weight of 389.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)-(1,3,5-trithian-2-yl)methanol is sourced from PubChem (CID 14329263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).