ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione

C14H26N2O3S — CID 156889949

IUPACethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
SMILESCC.CCC(CCCS)OC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H20N2O3S.C2H6/c1-3-10(5-4-8-18)17-9(2)14-7-6-11(15)13-12(14)16;1-2/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,13,15,16);1-2H3
InChIKeyDDZPIZDKOLCHOP-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.59
Rot. Bonds7

About ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione

ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione (PubChem CID 156889949) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
PubChem CID156889949
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Nameethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione
SMILESCC.CCC(CCCS)OC(C)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H20N2O3S.C2H6/c1-3-10(5-4-8-18)17-9(2)14-7-6-11(15)13-12(14)16;1-2/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,13,15,16);1-2H3
InChIKeyDDZPIZDKOLCHOP-UHFFFAOYSA-N
XLogP2.59
TPSA64.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
CID 142535865
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
1-[1-(1-hydroxypent-4-yn-2-yloxy)ethyl]pyrimidine-2,4-dione
CID 144582240
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991759
1-(3-oxopentan-2-yl)pyrimidine-2,4-dione
CID 64868893

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione?
The IUPAC name of ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione (CID 156889949) is ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione is CC.CCC(CCCS)OC(C)n1ccc(=O)[nH]c1=O.
What is the InChIKey of ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione?
The InChIKey is DDZPIZDKOLCHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S.C2H6/c1-3-10(5-4-8-18)17-9(2)14-7-6-11(15)13-12(14)16;1-2/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,13,15,16);1-2H3.
What are the key properties of ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione?
ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione has a molecular weight of 302.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(6-sulfanylhexan-3-yloxy)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 156889949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).