(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol

C25H32O2S4 — CID 57327356

IUPAC(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol
SMILESO[C@H](C[C@H](O)CC1(c2ccccc2)SCCCS1)CC1(c2ccccc2)SCCCS1
InChIInChI=1S/C25H32O2S4/c26-22(18-24(28-13-7-14-29-24)20-9-3-1-4-10-20)17-23(27)19-25(30-15-8-16-31-25)21-11-5-2-6-12-21/h1-6,9-12,22-23,26-27H,7-8,13-19H2/t22-,23+
InChIKeyGHBHCBDTXAGCCO-ZRZAMGCNSA-N
MW492.80 g/mol
LogP6.32
Rot. Bonds8

About (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol

(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol (PubChem CID 57327356) has the molecular formula C25H32O2S4 and a molecular weight of 492.80 g/mol. Its IUPAC name is (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol.

Molecular Properties

Compound Name(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol
PubChem CID57327356
Molecular FormulaC25H32O2S4
Molecular Weight492.80 g/mol
Exact Mass492.13
IUPAC Name(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol
SMILESO[C@H](C[C@H](O)CC1(c2ccccc2)SCCCS1)CC1(c2ccccc2)SCCCS1
InChIInChI=1S/C25H32O2S4/c26-22(18-24(28-13-7-14-29-24)20-9-3-1-4-10-20)17-23(27)19-25(30-15-8-16-31-25)21-11-5-2-6-12-21/h1-6,9-12,22-23,26-27H,7-8,13-19H2/t22-,23+
InChIKeyGHBHCBDTXAGCCO-ZRZAMGCNSA-N
XLogP6.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol?
The IUPAC name of (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol (CID 57327356) is (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol.
What is the SMILES notation for (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol?
The canonical SMILES for (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol is O[C@H](C[C@H](O)CC1(c2ccccc2)SCCCS1)CC1(c2ccccc2)SCCCS1.
What is the InChIKey of (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol?
The InChIKey is GHBHCBDTXAGCCO-ZRZAMGCNSA-N. The full InChI is InChI=1S/C25H32O2S4/c26-22(18-24(28-13-7-14-29-24)20-9-3-1-4-10-20)17-23(27)19-25(30-15-8-16-31-25)21-11-5-2-6-12-21/h1-6,9-12,22-23,26-27H,7-8,13-19H2/t22-,23+.
What are the key properties of (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol?
(2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol has a molecular weight of 492.80 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1,5-bis(2-phenyl-1,3-dithian-2-yl)pentane-2,4-diol is sourced from PubChem (CID 57327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).