cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole

C19H19CsO4S — CID 155795521

IUPACcesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole
SMILESC[C@H]1[CH-]OC(Sc2cccc(OCc3ccc4c(c3)OCO4)c2)C1.[Cs+]
InChIInChI=1S/C19H19O4S.Cs/c1-13-7-19(21-10-13)24-16-4-2-3-15(9-16)20-11-14-5-6-17-18(8-14)23-12-22-17;/h2-6,8-10,13,19H,7,11-12H2,1H3;/q-1;+1/t13-,19?;/m1./s1
InChIKeyMOAXKJXLNSNTHQ-LXGHZNGXSA-N
MW476.33 g/mol
LogP1.63
Rot. Bonds5

About cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole

cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole (PubChem CID 155795521) has the molecular formula C19H19CsO4S and a molecular weight of 476.33 g/mol. Its IUPAC name is cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Namecesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole
PubChem CID155795521
Molecular FormulaC19H19CsO4S
Molecular Weight476.33 g/mol
Exact Mass476.01
IUPAC Namecesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole
SMILESC[C@H]1[CH-]OC(Sc2cccc(OCc3ccc4c(c3)OCO4)c2)C1.[Cs+]
InChIInChI=1S/C19H19O4S.Cs/c1-13-7-19(21-10-13)24-16-4-2-3-15(9-16)20-11-14-5-6-17-18(8-14)23-12-22-17;/h2-6,8-10,13,19H,7,11-12H2,1H3;/q-1;+1/t13-,19?;/m1./s1
InChIKeyMOAXKJXLNSNTHQ-LXGHZNGXSA-N
XLogP1.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole with MolForge

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Related Compounds

5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155776373
3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
CID 146183968
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
[5-(1,3-benzodioxol-5-yloxymethyl)-2-methoxyphenyl]methanamine
CID 65338592
1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185372
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036

Frequently Asked Questions

What is the IUPAC name of cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The IUPAC name of cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole (CID 155795521) is cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole.
What is the SMILES notation for cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The canonical SMILES for cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole is C[C@H]1[CH-]OC(Sc2cccc(OCc3ccc4c(c3)OCO4)c2)C1.[Cs+].
What is the InChIKey of cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole?
The InChIKey is MOAXKJXLNSNTHQ-LXGHZNGXSA-N. The full InChI is InChI=1S/C19H19O4S.Cs/c1-13-7-19(21-10-13)24-16-4-2-3-15(9-16)20-11-14-5-6-17-18(8-14)23-12-22-17;/h2-6,8-10,13,19H,7,11-12H2,1H3;/q-1;+1/t13-,19?;/m1./s1.
What are the key properties of cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole?
cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole has a molecular weight of 476.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 5-[[3-[[(4R)-4-methyl-2,3,4,5-tetrahydrofuran-5-id-2-yl]sulfanyl]phenoxy]methyl]-1,3-benzodioxole is sourced from PubChem (CID 155795521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).