octadecanoyl(oxo)sulfanium

C18H35O2S+ — CID 174556315

IUPACoctadecanoyl(oxo)sulfanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[S+]=O
InChIInChI=1S/C18H35O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h2-17H2,1H3/q+1
InChIKeyGJAKYAWXTPCMIL-UHFFFAOYSA-N
MW315.54 g/mol
LogP6.20
Rot. Bonds16

About octadecanoyl(oxo)sulfanium

octadecanoyl(oxo)sulfanium (PubChem CID 174556315) has the molecular formula C18H35O2S+ and a molecular weight of 315.54 g/mol. Its IUPAC name is octadecanoyl(oxo)sulfanium.

Molecular Properties

Compound Nameoctadecanoyl(oxo)sulfanium
PubChem CID174556315
Molecular FormulaC18H35O2S+
Molecular Weight315.54 g/mol
Exact Mass315.24
IUPAC Nameoctadecanoyl(oxo)sulfanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[S+]=O
InChIInChI=1S/C18H35O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h2-17H2,1H3/q+1
InChIKeyGJAKYAWXTPCMIL-UHFFFAOYSA-N
XLogP6.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonadecanoyl chloride
CID 4250939
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
sodium decanethioate
CID 87364523
potassium octanethioate
CID 146161964

Frequently Asked Questions

What is the IUPAC name of octadecanoyl(oxo)sulfanium?
The IUPAC name of octadecanoyl(oxo)sulfanium (CID 174556315) is octadecanoyl(oxo)sulfanium.
What is the SMILES notation for octadecanoyl(oxo)sulfanium?
The canonical SMILES for octadecanoyl(oxo)sulfanium is CCCCCCCCCCCCCCCCCC(=O)[S+]=O.
What is the InChIKey of octadecanoyl(oxo)sulfanium?
The InChIKey is GJAKYAWXTPCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h2-17H2,1H3/q+1.
What are the key properties of octadecanoyl(oxo)sulfanium?
octadecanoyl(oxo)sulfanium has a molecular weight of 315.54 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl(oxo)sulfanium is sourced from PubChem (CID 174556315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).