6-(1-sulfanylethoxy)hexan-2-one

C8H16O2S — CID 166704085

IUPAC6-(1-sulfanylethoxy)hexan-2-one
SMILESCC(=O)CCCCOC(C)S
InChIInChI=1S/C8H16O2S/c1-7(9)5-3-4-6-10-8(2)11/h8,11H,3-6H2,1-2H3
InChIKeyBEMIVFDGWDAPFJ-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds6

About 6-(1-sulfanylethoxy)hexan-2-one

6-(1-sulfanylethoxy)hexan-2-one (PubChem CID 166704085) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 6-(1-sulfanylethoxy)hexan-2-one.

Molecular Properties

Compound Name6-(1-sulfanylethoxy)hexan-2-one
PubChem CID166704085
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name6-(1-sulfanylethoxy)hexan-2-one
SMILESCC(=O)CCCCOC(C)S
InChIInChI=1S/C8H16O2S/c1-7(9)5-3-4-6-10-8(2)11/h8,11H,3-6H2,1-2H3
InChIKeyBEMIVFDGWDAPFJ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-sulfanylethoxy)hexan-2-one?
The IUPAC name of 6-(1-sulfanylethoxy)hexan-2-one (CID 166704085) is 6-(1-sulfanylethoxy)hexan-2-one.
What is the SMILES notation for 6-(1-sulfanylethoxy)hexan-2-one?
The canonical SMILES for 6-(1-sulfanylethoxy)hexan-2-one is CC(=O)CCCCOC(C)S.
What is the InChIKey of 6-(1-sulfanylethoxy)hexan-2-one?
The InChIKey is BEMIVFDGWDAPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(9)5-3-4-6-10-8(2)11/h8,11H,3-6H2,1-2H3.
What are the key properties of 6-(1-sulfanylethoxy)hexan-2-one?
6-(1-sulfanylethoxy)hexan-2-one has a molecular weight of 176.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-sulfanylethoxy)hexan-2-one is sourced from PubChem (CID 166704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).