(E)-2-methyl-1-methylsulfonylhept-1-ene

C9H18O2S — CID 12636170

IUPAC(E)-2-methyl-1-methylsulfonylhept-1-ene
SMILESCCCCC/C(C)=C/S(C)(=O)=O
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-9(2)8-12(3,10)11/h8H,4-7H2,1-3H3/b9-8+
InChIKeyNMCLGNYRBBMXAK-CMDGGOBGSA-N
MW190.31 g/mol
LogP2.52
Rot. Bonds5

About (E)-2-methyl-1-methylsulfonylhept-1-ene

(E)-2-methyl-1-methylsulfonylhept-1-ene (PubChem CID 12636170) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (E)-2-methyl-1-methylsulfonylhept-1-ene.

Molecular Properties

Compound Name(E)-2-methyl-1-methylsulfonylhept-1-ene
PubChem CID12636170
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(E)-2-methyl-1-methylsulfonylhept-1-ene
SMILESCCCCC/C(C)=C/S(C)(=O)=O
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-9(2)8-12(3,10)11/h8H,4-7H2,1-3H3/b9-8+
InChIKeyNMCLGNYRBBMXAK-CMDGGOBGSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

((Methylsulfonyl)methylene)cyclohexane
CID 215287
1-Hexenesulfonic acid, 2-ethyl-, sodium salt
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(Z)-1-ethylsulfonyl-2-methylhex-1-ene
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(E)-1-methylsulfonyldec-1-ene
CID 12977963
(Z)-1-methylsulfonyloct-1-ene
CID 102273513
3,4-Dihexylthiophene-1,1-dioxide
CID 129832226
3,4-Dipropylthiophene-1,1-dioxide
CID 129832305
(E)-2-ethylhex-1-ene-1-sulfonic acid
CID 6433269
(Z)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 15271926
(E)-2-methyl-1-(trifluoromethylsulfonyl)oct-1-ene
CID 102062294
3-Butyl-4-methyl-1H-1lambda~6~-thiophene-1,1-dione
CID 71340349
(E)-1-ethenylsulfonylhept-1-ene
CID 92033147

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-methylsulfonylhept-1-ene?
The IUPAC name of (E)-2-methyl-1-methylsulfonylhept-1-ene (CID 12636170) is (E)-2-methyl-1-methylsulfonylhept-1-ene.
What is the SMILES notation for (E)-2-methyl-1-methylsulfonylhept-1-ene?
The canonical SMILES for (E)-2-methyl-1-methylsulfonylhept-1-ene is CCCCC/C(C)=C/S(C)(=O)=O.
What is the InChIKey of (E)-2-methyl-1-methylsulfonylhept-1-ene?
The InChIKey is NMCLGNYRBBMXAK-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-6-7-9(2)8-12(3,10)11/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of (E)-2-methyl-1-methylsulfonylhept-1-ene?
(E)-2-methyl-1-methylsulfonylhept-1-ene has a molecular weight of 190.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-methylsulfonylhept-1-ene is sourced from PubChem (CID 12636170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).