1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol

C28H38O4S6 — CID 90923211

IUPAC1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol
SMILESCC(Oc1ccc(Sc2ccc(OCC(O)CSCCC3SCCS3)cc2)cc1)C(O)CCC1SCCS1
InChIInChI=1S/C28H38O4S6/c1-20(26(30)10-11-27-34-14-15-35-27)32-23-4-8-25(9-5-23)38-24-6-2-22(3-7-24)31-18-21(29)19-33-13-12-28-36-16-17-37-28/h2-9,20-21,26-30H,10-19H2,1H3
InChIKeyVWBGGALFGWJYIG-UHFFFAOYSA-N
MW631.01 g/mol
LogP7.22
Rot. Bonds16

About 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol

1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol (PubChem CID 90923211) has the molecular formula C28H38O4S6 and a molecular weight of 631.01 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol
PubChem CID90923211
Molecular FormulaC28H38O4S6
Molecular Weight631.01 g/mol
Exact Mass630.11
IUPAC Name1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol
SMILESCC(Oc1ccc(Sc2ccc(OCC(O)CSCCC3SCCS3)cc2)cc1)C(O)CCC1SCCS1
InChIInChI=1S/C28H38O4S6/c1-20(26(30)10-11-27-34-14-15-35-27)32-23-4-8-25(9-5-23)38-24-6-2-22(3-7-24)31-18-21(29)19-33-13-12-28-36-16-17-37-28/h2-9,20-21,26-30H,10-19H2,1H3
InChIKeyVWBGGALFGWJYIG-UHFFFAOYSA-N
XLogP7.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 57.22
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-[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-ylmethylsulfanyl)-3-[6-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-hydroxypropoxy]naphthalen-2-yl]oxypropan-2-ol
CID 90735051
[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
(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-[3-[1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenoxy]-5-(1,3-dithiolan-2-ylsulfanyl)pentan-2-ol
CID 90857090
1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
CID 107748428
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
1-butylsulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 11346386
1-(4-bromophenoxy)-3-octylsulfanylpropan-2-ol
CID 21423823
4-[1-[4-[9-[4-[2-(3-carboxy-2-methylbut-2-enoyl)oxy-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propoxy]phenyl]fluoren-9-yl]phenoxy]-3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-yl]oxy-2,3-dimethyl-4-oxobut-2-enoic acid
CID 90926024
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
CID 62268640
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol?
The IUPAC name of 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) is 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol.
What is the SMILES notation for 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol?
The canonical SMILES for 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol is CC(Oc1ccc(Sc2ccc(OCC(O)CSCCC3SCCS3)cc2)cc1)C(O)CCC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol?
The InChIKey is VWBGGALFGWJYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S6/c1-20(26(30)10-11-27-34-14-15-35-27)32-23-4-8-25(9-5-23)38-24-6-2-22(3-7-24)31-18-21(29)19-33-13-12-28-36-16-17-37-28/h2-9,20-21,26-30H,10-19H2,1H3.
What are the key properties of 1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol?
1-(1,3-dithiolan-2-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol has a molecular weight of 631.01 g/mol, XLogP of 7.22, 16 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-yl)-4-[4-[4-[3-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]-2-hydroxypropoxy]phenyl]sulfanylphenoxy]pentan-3-ol is sourced from PubChem (CID 90923211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).