1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol

C24H32O4S6 — CID 90735051

IUPAC1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
SMILESOC(COc1ccc2cc(OCC(O)CSCC3SCCS3)ccc2c1)CSCC1SCCS1
InChIInChI=1S/C24H32O4S6/c25-19(13-29-15-23-31-5-6-32-23)11-27-21-3-1-17-9-22(4-2-18(17)10-21)28-12-20(26)14-30-16-24-33-7-8-34-24/h1-4,9-10,19-20,23-26H,5-8,11-16H2
InChIKeyYOJCBPKVNQHRAQ-UHFFFAOYSA-N
MW576.92 g/mol
LogP5.40
Rot. Bonds14

About 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol

1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol (PubChem CID 90735051) has the molecular formula C24H32O4S6 and a molecular weight of 576.92 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
PubChem CID90735051
Molecular FormulaC24H32O4S6
Molecular Weight576.92 g/mol
Exact Mass576.06
IUPAC Name1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
SMILESOC(COc1ccc2cc(OCC(O)CSCC3SCCS3)ccc2c1)CSCC1SCCS1
InChIInChI=1S/C24H32O4S6/c25-19(13-29-15-23-31-5-6-32-23)11-27-21-3-1-17-9-22(4-2-18(17)10-21)28-12-20(26)14-30-16-24-33-7-8-34-24/h1-4,9-10,19-20,23-26H,5-8,11-16H2
InChIKeyYOJCBPKVNQHRAQ-UHFFFAOYSA-N
XLogP5.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.92
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate
CID 23389500
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
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
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
(Z)-4-[1-[4-[[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiolan-2-ylmethylsulfanyl)propoxy]phenyl]methyl]phenoxy]-3-(1,3-dithiolan-2-ylmethylsulfanyl)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914322
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol
CID 91115418
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
1-amino-3-naphthalen-2-yloxypropan-2-ol;hydrochloride
CID 119057189
1-naphthalen-2-yloxy-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 51223216
1-[cyclobutyl(methyl)amino]-3-naphthalen-2-yloxypropan-2-ol
CID 111488940
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol?
The IUPAC name of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol (CID 90735051) is 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol.
What is the SMILES notation for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol?
The canonical SMILES for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol is OC(COc1ccc2cc(OCC(O)CSCC3SCCS3)ccc2c1)CSCC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol?
The InChIKey is YOJCBPKVNQHRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4S6/c25-19(13-29-15-23-31-5-6-32-23)11-27-21-3-1-17-9-22(4-2-18(17)10-21)28-12-20(26)14-30-16-24-33-7-8-34-24/h1-4,9-10,19-20,23-26H,5-8,11-16H2.
What are the key properties of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol?
1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol has a molecular weight of 576.92 g/mol, XLogP of 5.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol is sourced from PubChem (CID 90735051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).