1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione

C11H18N2O4S — CID 142535865

IUPAC1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
SMILESCC(OC(CO)CCCS)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H18N2O4S/c1-8(17-9(7-14)3-2-6-18)13-5-4-10(15)12-11(13)16/h4-5,8-9,14,18H,2-3,6-7H2,1H3,(H,12,15,16)
InChIKeyYYXGWYFPIQIZSG-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.14
Rot. Bonds7

About 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione

1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione (PubChem CID 142535865) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
PubChem CID142535865
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
SMILESCC(OC(CO)CCCS)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H18N2O4S/c1-8(17-9(7-14)3-2-6-18)13-5-4-10(15)12-11(13)16/h4-5,8-9,14,18H,2-3,6-7H2,1H3,(H,12,15,16)
InChIKeyYYXGWYFPIQIZSG-UHFFFAOYSA-N
XLogP0.14
TPSA84.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
CID 156889949
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-[1-(1-hydroxypent-4-yn-2-yloxy)ethyl]pyrimidine-2,4-dione
CID 144582240
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991759
1-[(1R)-1-[(2R,3R)-4-fluoro-3-hydroxy-1-phosphorosooxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 134595189
1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
CID 7044802

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione (CID 142535865) is 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione is CC(OC(CO)CCCS)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione?
The InChIKey is YYXGWYFPIQIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8(17-9(7-14)3-2-6-18)13-5-4-10(15)12-11(13)16/h4-5,8-9,14,18H,2-3,6-7H2,1H3,(H,12,15,16).
What are the key properties of 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione?
1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione has a molecular weight of 274.34 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142535865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).