3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole

C8H11NO3S — CID 163856623

IUPAC3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole
SMILESOSCCC1COc2c[nH]cc2O1
InChIInChI=1S/C8H11NO3S/c10-13-2-1-6-5-11-7-3-9-4-8(7)12-6/h3-4,6,9-10H,1-2,5H2
InChIKeyOYVNPDBMPADAJV-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole

3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole (PubChem CID 163856623) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole.

Molecular Properties

Compound Name3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole
PubChem CID163856623
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole
SMILESOSCCC1COc2c[nH]cc2O1
InChIInChI=1S/C8H11NO3S/c10-13-2-1-6-5-11-7-3-9-4-8(7)12-6/h3-4,6,9-10H,1-2,5H2
InChIKeyOYVNPDBMPADAJV-UHFFFAOYSA-N
XLogP1.75
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 99930693
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 99945179
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
CID 11015626

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The IUPAC name of 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole (CID 163856623) is 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole.
What is the SMILES notation for 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The canonical SMILES for 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole is OSCCC1COc2c[nH]cc2O1.
What is the InChIKey of 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole?
The InChIKey is OYVNPDBMPADAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c10-13-2-1-6-5-11-7-3-9-4-8(7)12-6/h3-4,6,9-10H,1-2,5H2.
What are the key properties of 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole?
3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole has a molecular weight of 201.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxysulfanylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-c]pyrrole is sourced from PubChem (CID 163856623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).