1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol

C26H36O4S6 — CID 23389539

IUPAC1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol
SMILESOC(COc1cccc2c(OCC(O)CSCCC3SCCS3)cccc12)CSCCC1SCCS1
InChIInChI=1S/C26H36O4S6/c27-19(17-31-9-7-25-33-11-12-34-25)15-29-23-5-1-3-21-22(23)4-2-6-24(21)30-16-20(28)18-32-10-8-26-35-13-14-36-26/h1-6,19-20,25-28H,7-18H2
InChIKeyHJEQGWNLJBMPEJ-UHFFFAOYSA-N
MW604.97 g/mol
LogP6.18
Rot. Bonds16

About 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol

1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol (PubChem CID 23389539) has the molecular formula C26H36O4S6 and a molecular weight of 604.97 g/mol. Its IUPAC name is 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol
PubChem CID23389539
Molecular FormulaC26H36O4S6
Molecular Weight604.97 g/mol
Exact Mass604.09
IUPAC Name1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol
SMILESOC(COc1cccc2c(OCC(O)CSCCC3SCCS3)cccc12)CSCCC1SCCS1
InChIInChI=1S/C26H36O4S6/c27-19(17-31-9-7-25-33-11-12-34-25)15-29-23-5-1-3-21-22(23)4-2-6-24(21)30-16-20(28)18-32-10-8-26-35-13-14-36-26/h1-6,19-20,25-28H,7-18H2
InChIKeyHJEQGWNLJBMPEJ-UHFFFAOYSA-N
XLogP6.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol
CID 90923211
1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
CID 23389559
1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
CID 90735051
1-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol
CID 90857090
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)sulfanylphenol
CID 19981814
1-[(4-chlorophenyl)-phenylmethoxy]-3-[2-[5-(2-hydroxyethoxy)naphthalen-1-yl]ethylsulfanyl]propan-2-ol
CID 15453056
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxybut-2-enoyl]oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2-methyl-4-oxobut-2-enoic acid
CID 59914320
1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
CID 70530852
1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
CID 63659562
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
1-cyclopentyl-2-naphthalen-1-yloxyethanol
CID 104753513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol?
The IUPAC name of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol (CID 23389539) is 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol.
What is the SMILES notation for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol?
The canonical SMILES for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol is OC(COc1cccc2c(OCC(O)CSCCC3SCCS3)cccc12)CSCCC1SCCS1.
What is the InChIKey of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol?
The InChIKey is HJEQGWNLJBMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4S6/c27-19(17-31-9-7-25-33-11-12-34-25)15-29-23-5-1-3-21-22(23)4-2-6-24(21)30-16-20(28)18-32-10-8-26-35-13-14-36-26/h1-6,19-20,25-28H,7-18H2.
What are the key properties of 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol?
1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol has a molecular weight of 604.97 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-3-[5-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]naphthalen-1-yl]oxypropan-2-ol is sourced from PubChem (CID 23389539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).