1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea

C13H18N2O4S — CID 95770370

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
SMILESCC[S@](=O)CCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O4S/c1-2-20(17)8-5-14-13(16)15-10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,16)/t20-/m0/s1
InChIKeyOUKBGMOOFSJWDD-FQEVSTJZSA-N
MW298.36 g/mol
LogP1.35
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea (PubChem CID 95770370) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
PubChem CID95770370
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
SMILESCC[S@](=O)CCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O4S/c1-2-20(17)8-5-14-13(16)15-10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,16)/t20-/m0/s1
InChIKeyOUKBGMOOFSJWDD-FQEVSTJZSA-N
XLogP1.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
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CID 47103492
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 72896644
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea (CID 95770370) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea is CC[S@](=O)CCNC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea?
The InChIKey is OUKBGMOOFSJWDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-20(17)8-5-14-13(16)15-10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3,(H2,14,15,16)/t20-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea has a molecular weight of 298.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea is sourced from PubChem (CID 95770370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).