1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea

C10H20N2O3S — CID 175926156

IUPAC1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea
SMILESC=CC[C@H](CCS(C)(=O)=O)NC(=O)NCC
InChIInChI=1S/C10H20N2O3S/c1-4-6-9(7-8-16(3,14)15)12-10(13)11-5-2/h4,9H,1,5-8H2,2-3H3,(H2,11,12,13)/t9-/m1/s1
InChIKeyBASUQONWAROPHX-SECBINFHSA-N
MW248.35 g/mol
LogP0.68
Rot. Bonds7

About 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea

1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea (PubChem CID 175926156) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea
PubChem CID175926156
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea
SMILESC=CC[C@H](CCS(C)(=O)=O)NC(=O)NCC
InChIInChI=1S/C10H20N2O3S/c1-4-6-9(7-8-16(3,14)15)12-10(13)11-5-2/h4,9H,1,5-8H2,2-3H3,(H2,11,12,13)/t9-/m1/s1
InChIKeyBASUQONWAROPHX-SECBINFHSA-N
XLogP0.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea?
The IUPAC name of 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea (CID 175926156) is 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea is C=CC[C@H](CCS(C)(=O)=O)NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea?
The InChIKey is BASUQONWAROPHX-SECBINFHSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-4-6-9(7-8-16(3,14)15)12-10(13)11-5-2/h4,9H,1,5-8H2,2-3H3,(H2,11,12,13)/t9-/m1/s1.
What are the key properties of 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea?
1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea has a molecular weight of 248.35 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R)-1-methylsulfonylhex-5-en-3-yl]urea is sourced from PubChem (CID 175926156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).