6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one

C14H22O3S — CID 163905955

IUPAC6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one
SMILESCC(C)=CCCC(C)CC1OC(SO)C=CC1=O
InChIInChI=1S/C14H22O3S/c1-10(2)5-4-6-11(3)9-13-12(15)7-8-14(17-13)18-16/h5,7-8,11,13-14,16H,4,6,9H2,1-3H3
InChIKeyQNXOHZPJLAERHL-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.82
Rot. Bonds6

About 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one

6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one (PubChem CID 163905955) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one
PubChem CID163905955
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one
SMILESCC(C)=CCCC(C)CC1OC(SO)C=CC1=O
InChIInChI=1S/C14H22O3S/c1-10(2)5-4-6-11(3)9-13-12(15)7-8-14(17-13)18-16/h5,7-8,11,13-14,16H,4,6,9H2,1-3H3
InChIKeyQNXOHZPJLAERHL-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one?
The IUPAC name of 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one (CID 163905955) is 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one.
What is the SMILES notation for 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one?
The canonical SMILES for 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one is CC(C)=CCCC(C)CC1OC(SO)C=CC1=O.
What is the InChIKey of 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one?
The InChIKey is QNXOHZPJLAERHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-10(2)5-4-6-11(3)9-13-12(15)7-8-14(17-13)18-16/h5,7-8,11,13-14,16H,4,6,9H2,1-3H3.
What are the key properties of 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one?
6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one has a molecular weight of 270.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylhept-5-enyl)-2-hydroxysulfanyl-2H-pyran-5-one is sourced from PubChem (CID 163905955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).