3-methyl-2-sulfanyloxyoxepane

C7H14O2S — CID 146614559

IUPAC3-methyl-2-sulfanyloxyoxepane
SMILESCC1CCCCOC1OS
InChIInChI=1S/C7H14O2S/c1-6-4-2-3-5-8-7(6)9-10/h6-7,10H,2-5H2,1H3
InChIKeyVQLSRXPFEPGUPS-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.01
Rot. Bonds1

About 3-methyl-2-sulfanyloxyoxepane

3-methyl-2-sulfanyloxyoxepane (PubChem CID 146614559) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 3-methyl-2-sulfanyloxyoxepane.

Molecular Properties

Compound Name3-methyl-2-sulfanyloxyoxepane
PubChem CID146614559
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name3-methyl-2-sulfanyloxyoxepane
SMILESCC1CCCCOC1OS
InChIInChI=1S/C7H14O2S/c1-6-4-2-3-5-8-7(6)9-10/h6-7,10H,2-5H2,1H3
InChIKeyVQLSRXPFEPGUPS-UHFFFAOYSA-N
XLogP2.01
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyloxyoxepane?
The IUPAC name of 3-methyl-2-sulfanyloxyoxepane (CID 146614559) is 3-methyl-2-sulfanyloxyoxepane.
What is the SMILES notation for 3-methyl-2-sulfanyloxyoxepane?
The canonical SMILES for 3-methyl-2-sulfanyloxyoxepane is CC1CCCCOC1OS.
What is the InChIKey of 3-methyl-2-sulfanyloxyoxepane?
The InChIKey is VQLSRXPFEPGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-6-4-2-3-5-8-7(6)9-10/h6-7,10H,2-5H2,1H3.
What are the key properties of 3-methyl-2-sulfanyloxyoxepane?
3-methyl-2-sulfanyloxyoxepane has a molecular weight of 162.25 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyloxyoxepane is sourced from PubChem (CID 146614559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).