2-dodecylsulfanyloxane;molecular oxygen

C17H34O3S — CID 161404483

IUPAC2-dodecylsulfanyloxane;molecular oxygen
SMILESCCCCCCCCCCCCSC1CCCCO1.O=O
InChIInChI=1S/C17H34OS.O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17;1-2/h17H,2-16H2,1H3;
InChIKeyVUQVDHVPLURSAP-UHFFFAOYSA-N
MW318.52 g/mol
LogP6.23
Rot. Bonds12

About 2-dodecylsulfanyloxane;molecular oxygen

2-dodecylsulfanyloxane;molecular oxygen (PubChem CID 161404483) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 2-dodecylsulfanyloxane;molecular oxygen.

Molecular Properties

Compound Name2-dodecylsulfanyloxane;molecular oxygen
PubChem CID161404483
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name2-dodecylsulfanyloxane;molecular oxygen
SMILESCCCCCCCCCCCCSC1CCCCO1.O=O
InChIInChI=1S/C17H34OS.O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17;1-2/h17H,2-16H2,1H3;
InChIKeyVUQVDHVPLURSAP-UHFFFAOYSA-N
XLogP6.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyloxane;molecular oxygen?
The IUPAC name of 2-dodecylsulfanyloxane;molecular oxygen (CID 161404483) is 2-dodecylsulfanyloxane;molecular oxygen.
What is the SMILES notation for 2-dodecylsulfanyloxane;molecular oxygen?
The canonical SMILES for 2-dodecylsulfanyloxane;molecular oxygen is CCCCCCCCCCCCSC1CCCCO1.O=O.
What is the InChIKey of 2-dodecylsulfanyloxane;molecular oxygen?
The InChIKey is VUQVDHVPLURSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS.O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-17;1-2/h17H,2-16H2,1H3;.
What are the key properties of 2-dodecylsulfanyloxane;molecular oxygen?
2-dodecylsulfanyloxane;molecular oxygen has a molecular weight of 318.52 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyloxane;molecular oxygen is sourced from PubChem (CID 161404483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).