(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C13H14N2O3S — CID 34754535

IUPAC(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(C[C@@H]2COc3ccccc3O2)C1=O
InChIInChI=1S/C13H14N2O3S/c1-8-12(16)15(13(19)14-8)6-9-7-17-10-4-2-3-5-11(10)18-9/h2-5,8-9H,6-7H2,1H3,(H,14,19)/t8-,9+/m0/s1
InChIKeyZDUAONRFAJHBOD-DTWKUNHWSA-N
MW278.33 g/mol
LogP0.93
Rot. Bonds2

About (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 34754535) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID34754535
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESC[C@@H]1NC(=S)N(C[C@@H]2COc3ccccc3O2)C1=O
InChIInChI=1S/C13H14N2O3S/c1-8-12(16)15(13(19)14-8)6-9-7-17-10-4-2-3-5-11(10)18-9/h2-5,8-9H,6-7H2,1H3,(H,14,19)/t8-,9+/m0/s1
InChIKeyZDUAONRFAJHBOD-DTWKUNHWSA-N
XLogP0.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167997152
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 2174341
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622091
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 34754535) is (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is C[C@@H]1NC(=S)N(C[C@@H]2COc3ccccc3O2)C1=O.
What is the InChIKey of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZDUAONRFAJHBOD-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-12(16)15(13(19)14-8)6-9-7-17-10-4-2-3-5-11(10)18-9/h2-5,8-9H,6-7H2,1H3,(H,14,19)/t8-,9+/m0/s1.
What are the key properties of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 34754535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).