3-methylsulfonylhept-6-en-2-ol

C8H16O3S — CID 11332998

IUPAC3-methylsulfonylhept-6-en-2-ol
SMILESC=CCCC(C(C)O)S(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-9H,1,5-6H2,2-3H3
InChIKeyDUBRNXDHCOIGRA-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.75
Rot. Bonds5

About 3-methylsulfonylhept-6-en-2-ol

3-methylsulfonylhept-6-en-2-ol (PubChem CID 11332998) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-methylsulfonylhept-6-en-2-ol.

Molecular Properties

Compound Name3-methylsulfonylhept-6-en-2-ol
PubChem CID11332998
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3-methylsulfonylhept-6-en-2-ol
SMILESC=CCCC(C(C)O)S(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-9H,1,5-6H2,2-3H3
InChIKeyDUBRNXDHCOIGRA-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylhept-6-en-2-ol?
The IUPAC name of 3-methylsulfonylhept-6-en-2-ol (CID 11332998) is 3-methylsulfonylhept-6-en-2-ol.
What is the SMILES notation for 3-methylsulfonylhept-6-en-2-ol?
The canonical SMILES for 3-methylsulfonylhept-6-en-2-ol is C=CCCC(C(C)O)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylhept-6-en-2-ol?
The InChIKey is DUBRNXDHCOIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-5-6-8(7(2)9)12(3,10)11/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 3-methylsulfonylhept-6-en-2-ol?
3-methylsulfonylhept-6-en-2-ol has a molecular weight of 192.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylhept-6-en-2-ol is sourced from PubChem (CID 11332998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).