1-methylsulfonylhept-6-en-2-ol

C8H16O3S — CID 115631209

IUPAC1-methylsulfonylhept-6-en-2-ol
SMILESC=CCCCC(O)CS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h3,8-9H,1,4-7H2,2H3
InChIKeyPOVQOBMZTSHZES-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.75
Rot. Bonds6

About 1-methylsulfonylhept-6-en-2-ol

1-methylsulfonylhept-6-en-2-ol (PubChem CID 115631209) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-methylsulfonylhept-6-en-2-ol.

Molecular Properties

Compound Name1-methylsulfonylhept-6-en-2-ol
PubChem CID115631209
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-methylsulfonylhept-6-en-2-ol
SMILESC=CCCCC(O)CS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h3,8-9H,1,4-7H2,2H3
InChIKeyPOVQOBMZTSHZES-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylhept-6-en-2-ol?
The IUPAC name of 1-methylsulfonylhept-6-en-2-ol (CID 115631209) is 1-methylsulfonylhept-6-en-2-ol.
What is the SMILES notation for 1-methylsulfonylhept-6-en-2-ol?
The canonical SMILES for 1-methylsulfonylhept-6-en-2-ol is C=CCCCC(O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylhept-6-en-2-ol?
The InChIKey is POVQOBMZTSHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-4-5-6-8(9)7-12(2,10)11/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 1-methylsulfonylhept-6-en-2-ol?
1-methylsulfonylhept-6-en-2-ol has a molecular weight of 192.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylhept-6-en-2-ol is sourced from PubChem (CID 115631209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).