1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol

C26H36O2S6 — CID 23389721

IUPAC1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol
SMILESCC1(CSCC(O)CSc2ccccc2)CSC(C)(CSCC(O)CSc2ccccc2)CS1
InChIInChI=1S/C26H36O2S6/c1-25(17-29-13-21(27)15-31-23-9-5-3-6-10-23)19-34-26(2,20-33-25)18-30-14-22(28)16-32-24-11-7-4-8-12-24/h3-12,21-22,27-28H,13-20H2,1-2H3
InChIKeyLBLWMHCRYVOBTH-UHFFFAOYSA-N
MW572.97 g/mol
LogP6.76
Rot. Bonds14

About 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol

1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol (PubChem CID 23389721) has the molecular formula C26H36O2S6 and a molecular weight of 572.97 g/mol. Its IUPAC name is 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol
PubChem CID23389721
Molecular FormulaC26H36O2S6
Molecular Weight572.97 g/mol
Exact Mass572.10
IUPAC Name1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol
SMILESCC1(CSCC(O)CSc2ccccc2)CSC(C)(CSCC(O)CSc2ccccc2)CS1
InChIInChI=1S/C26H36O2S6/c1-25(17-29-13-21(27)15-31-23-9-5-3-6-10-23)19-34-26(2,20-33-25)18-30-14-22(28)16-32-24-11-7-4-8-12-24/h3-12,21-22,27-28H,13-20H2,1-2H3
InChIKeyLBLWMHCRYVOBTH-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
(s)-3-Phenylthio-2-propanol
CID 10855897
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
2,5-Dimethyl-4,4-bis(phenylsulfanyl)hexan-3-ol
CID 13452344
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 44514249
2,2'-[Sulfanediylbis(benzene-1,4-diylsulfanediyl)]diethanol
CID 11515600
(3R)-1-phenylsulfanylpentan-3-ol
CID 12836446
Bis(phenylsulfanyl) propan-2-ol
CID 87775610
2-[3-[3-(2-Hydroxyethylsulfanyl)phenyl]sulfanylphenyl]sulfanylethanol
CID 68524100
3,3-Bis(phenylthio)-1-propanol
CID 361768

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol (CID 23389721) is 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol is CC1(CSCC(O)CSc2ccccc2)CSC(C)(CSCC(O)CSc2ccccc2)CS1.
What is the InChIKey of 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol?
The InChIKey is LBLWMHCRYVOBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S6/c1-25(17-29-13-21(27)15-31-23-9-5-3-6-10-23)19-34-26(2,20-33-25)18-30-14-22(28)16-32-24-11-7-4-8-12-24/h3-12,21-22,27-28H,13-20H2,1-2H3.
What are the key properties of 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol?
1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol has a molecular weight of 572.97 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 23389721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).