(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene

C9H15NO3S — CID 56849755

IUPAC(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)N=C=O
InChIInChI=1S/C9H15NO3S/c1-8(2)6-9(10-7-11)4-5-14(3,12)13/h4-5,8-9H,6H2,1-3H3/b5-4+/t9-/m1/s1
InChIKeyIIHFYULJIYAOER-XNPJLODASA-N
MW217.29 g/mol
LogP1.30
Rot. Bonds5

About (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene

(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene (PubChem CID 56849755) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene.

Molecular Properties

Compound Name(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene
PubChem CID56849755
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)N=C=O
InChIInChI=1S/C9H15NO3S/c1-8(2)6-9(10-7-11)4-5-14(3,12)13/h4-5,8-9H,6H2,1-3H3/b5-4+/t9-/m1/s1
InChIKeyIIHFYULJIYAOER-XNPJLODASA-N
XLogP1.30
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene?
The IUPAC name of (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene (CID 56849755) is (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene.
What is the SMILES notation for (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene?
The canonical SMILES for (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene is CC(C)C[C@@H](/C=C/S(C)(=O)=O)N=C=O.
What is the InChIKey of (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene?
The InChIKey is IIHFYULJIYAOER-XNPJLODASA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(2)6-9(10-7-11)4-5-14(3,12)13/h4-5,8-9H,6H2,1-3H3/b5-4+/t9-/m1/s1.
What are the key properties of (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene?
(E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene has a molecular weight of 217.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-isocyanato-5-methyl-1-methylsulfonylhex-1-ene is sourced from PubChem (CID 56849755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).