(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

C20H30O2S4 — CID 10972058

IUPAC(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCC1(CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C20H30O2S4/c1-19(23-9-5-10-24-19)16-20(25-11-6-12-26-20)13-18(21)15-22-14-17-7-3-2-4-8-17/h2-4,7-8,18,21H,5-6,9-16H2,1H3/t18-/m1/s1
InChIKeyKDBYIGKHQZSOSH-GOSISDBHSA-N
MW430.73 g/mol
LogP5.50
Rot. Bonds8

About (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 10972058) has the molecular formula C20H30O2S4 and a molecular weight of 430.73 g/mol. Its IUPAC name is (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
PubChem CID10972058
Molecular FormulaC20H30O2S4
Molecular Weight430.73 g/mol
Exact Mass430.11
IUPAC Name(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
SMILESCC1(CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)SCCCS1
InChIInChI=1S/C20H30O2S4/c1-19(23-9-5-10-24-19)16-20(25-11-6-12-26-20)13-18(21)15-22-14-17-7-3-2-4-8-17/h2-4,7-8,18,21H,5-6,9-16H2,1H3/t18-/m1/s1
InChIKeyKDBYIGKHQZSOSH-GOSISDBHSA-N
XLogP5.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
benzyl 2-[(2R)-2,3-dihydroxypropyl]sulfanylacetate
CID 11482262
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
1-(1,3-Dithiolan-2-yl)-4-trityloxybutane-2,3-diol
CID 265955
1-Heptylsulfanyl-3-trityloxy-propan-2-ol
CID 390882
(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621
[2-(1,3-Dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
CID 14508421

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (CID 10972058) is (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is CC1(CC2(C[C@@H](O)COCc3ccccc3)SCCCS2)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is KDBYIGKHQZSOSH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30O2S4/c1-19(23-9-5-10-24-19)16-20(25-11-6-12-26-20)13-18(21)15-22-14-17-7-3-2-4-8-17/h2-4,7-8,18,21H,5-6,9-16H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?
(2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 430.73 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2-methyl-1,3-dithian-2-yl)methyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 10972058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).